1-(2H-1,3-benzodioxole-5-carbonyl)-4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 338491
• 分子式: C27H26N4O3
• 平均质量: 454.52034
• 单一同位素质量: 454.20049071
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)n1c(Cc2ccccc2C)nc2c1nccc2
• InChI: InChI=1S/C27H26N4O3/c1-18-5-2-3-6-19(18)16-25-29-22-7-4-12-28-26(22)31(25)21-10-13-30(14-11-21)27(32)20-8-9-23-24(15-20)34-17-33-23/h2-9,12,15,21H,10-11,13-14,16-17H2,1H3
• InChIKey: BGUDUUXATFAZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-(2-methylbenzyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8343725
• LogD (pH = 7.4): 3.8348973
• Log P: 3.834904
• 摩尔折射率: 128.0244 cm^3
• 极化性: 49.575954 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.5
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4