1-[(3-chlorophenyl)methyl]-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 641649
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(Cc2cc(Cl)ccc2)CC1)C1OCCC1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C22H25ClN4O/c23-17-5-1-4-16(14-17)15-26-11-8-18(9-12-26)27-21-19(6-2-10-24-21)25-22(27)20-7-3-13-28-20/h1-2,4-6,10,14,18,20H,3,7-9,11-13,15H2
• InChIKey: KENHVOOPWVAKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-[1-(3-chlorobenzyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95570844
• LogD (pH = 7.4): 2.7293475
• Log P: 3.5549905
• 摩尔折射率: 110.7098 cm^3
• 极化性: 43.636723 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.59
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4