5-[2-(piperidin-1-yl)ethyl]-7-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 347460
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)OCO1)CCN1CCCCC1)CN1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=c1c(CN2CCc3c(C2)[nH]c2c3cccc2)cc2c(n1CCN1CCCCC1)cc1c(c2)OCO1
• InChI: InChI=1S/C29H32N4O3/c34-29-21(17-32-11-8-23-22-6-2-3-7-24(22)30-25(23)18-32)14-20-15-27-28(36-19-35-27)16-26(20)33(29)13-12-31-9-4-1-5-10-31/h2-3,6-7,14-16,30H,1,4-5,8-13,17-19H2
• InChIKey: LZVDWZAIPZDMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(piperidin-1-yl)ethyl]-7-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 5-[2-(piperidin-1-yl)ethyl]-7-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 5-[2-(1-piperidinyl)ethyl]-7-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylmethyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.44792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27002484
• LogD (pH = 7.4): 2.8794816
• Log P: 3.5601032
• Molar Refractivity: 141.0679 cm^3
• Polarizability: 55.19449 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.88
• LOG S: -3.98
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5