1-(3-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase编号: 657404
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C26H29N5O3/c32-23-9-3-13-30(23)20-6-1-5-18(17-20)26(33)29-14-10-19(11-15-29)31-24-21(7-2-12-27-24)28-25(31)22-8-4-16-34-22/h1-2,5-7,12,17,19,22H,3-4,8-11,13-16H2
• InChIKey: CATNZFLUPYTHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• 别名: 1-[3-({4-[2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6362736
• LogD (pH = 7.4): 1.6363204
• Log P: 1.636321
• 摩尔折射率: 127.1083 cm^3
• 极化性: 49.162373 Å^3
• 极化表面积: 80.56 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: 1.1
• LOG S: -5.3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4