1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 558957
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C25H29FN4O/c26-20-8-3-7-19(15-20)17-24(31)29-13-10-21(11-14-29)30-23(16-18-5-1-2-6-18)28-22-9-4-12-27-25(22)30/h3-4,7-9,12,15,18,21H,1-2,5-6,10-11,13-14,16-17H2
• InChIKey: RQJIXPQPXFXBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-(3-fluorophenyl)ethanone
• 别名: 2-(cyclopentylmethyl)-3-{1-[(3-fluorophenyl)acetyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8433719
• LogD (pH = 7.4): 3.8442998
• Log P: 3.8443117
• 摩尔折射率: 117.9385 cm^3
• 极化性: 45.943058 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -6.22