3-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinolin-7-ol

• ChemBase ID: 407432
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1c2cc(ccc2cc(CN2CCC(CN3CCOCC3)CC2)c1)O
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)CN1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H27N3O2/c24-19-2-1-18-11-17(13-21-20(18)12-19)15-22-5-3-16(4-6-22)14-23-7-9-25-10-8-23/h1-2,11-13,16,24H,3-10,14-15H2
• InChIKey: FTRSOFLUIHPALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinolin-7-ol
• IUPAC Traditional name: 3-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinolin-7-ol
• Synonyms: 3-{[4-(4-morpholinylmethyl)-1-piperidinyl]methyl}-7-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.547581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.283412
• LogD (pH = 7.4): 0.063845
• Log P: 1.3581762
• Molar Refractivity: 99.8465 cm^3
• Polarizability: 40.11049 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -1.58
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4