1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 349758
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)C1OCCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C24H27ClN4O/c25-19(16-18-6-2-1-3-7-18)17-28-13-10-20(11-14-28)29-23-21(8-4-12-26-23)27-24(29)22-9-5-15-30-22/h1-4,6-8,12,16,20,22H,5,9-11,13-15,17H2/b19-16-
• InChIKey: DGPVABQOZMSUOR-MNDPQUGUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-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): 1.9079483
• LogD (pH = 7.4): 3.4993422
• Log P: 3.7976246
• 摩尔折射率: 120.9398 cm^3
• 极化性: 47.122116 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -5.09
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5