N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 579649
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c27-23(17-7-8-21-22(10-17)29-15-28-21)25-11-16-4-3-9-26(13-16)14-18-12-24-20-6-2-1-5-19(18)20/h1-2,5-8,10,12,16,24H,3-4,9,11,13-15H2,(H,25,27)
• InChIKey: KQLUWGANSKRPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[1-(1H-indol-3-ylmethyl)-3-piperidinyl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29552913
• LogD (pH = 7.4): 1.1454612
• Log P: 3.0229943
• Molar Refractivity: 111.6694 cm^3
• Polarizability: 44.109383 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.16
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5