1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 372072
• 分子式: C31H37N5O
• 平均质量: 495.65838
• 单一同位素质量: 495.29981083
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCn1c(C)nc2c1cccc2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H37N5O/c1-24-33-28-12-6-7-13-29(28)36(24)20-16-31(37)35-18-14-27(15-19-35)30(21-25-9-4-3-5-10-25)34(2)23-26-11-8-17-32-22-26/h3-13,17,22,27,30H,14-16,18-21,23H2,1-2H3
• InChIKey: WCCKAHOIVKLPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: N-methyl-1-{1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-4-piperidinyl}-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.04215188
• LogD (pH = 7.4): 1.8909513
• Log P: 4.0287595
• 摩尔折射率: 148.4681 cm^3
• 极化性: 58.782932 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9