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

• ChemBase ID: 410839
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H29N3O3/c1-29-22-11-5-9-20(23(22)30-2)24(28)26-13-17-7-6-12-27(15-17)16-18-14-25-21-10-4-3-8-19(18)21/h3-5,8-11,14,17,25H,6-7,12-13,15-16H2,1-2H3,(H,26,28)
• InChIKey: ZLROBFLQINHSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22243156
• LogD (pH = 7.4): 1.2388278
• Log P: 3.0844183
• Molar Refractivity: 118.8289 cm^3
• Polarizability: 46.692947 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -4.54
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5