3-(2-chlorophenyl)-1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 341972
• 分子式: C29H37ClN4O
• 平均质量: 493.08328
• 单一同位素质量: 492.2655895
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)CCc2c(Cl)cccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: Cn1cc(c(n1)C)CN(C(C1CCN(CC1)C(=O)CCc1ccccc1Cl)Cc1ccccc1)C
• InChI: InChI=1S/C29H37ClN4O/c1-22-26(21-33(3)31-22)20-32(2)28(19-23-9-5-4-6-10-23)25-15-17-34(18-16-25)29(35)14-13-24-11-7-8-12-27(24)30/h4-12,21,25,28H,13-20H2,1-3H3
• InChIKey: QNJLJSYFNDWHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]propan-1-one
• 别名: (1-{1-[3-(2-chlorophenyl)propanoyl]-4-piperidinyl}-2-phenylethyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7875865
• LogD (pH = 7.4): 3.150363
• Log P: 5.1440287
• 摩尔折射率: 155.8014 cm^3
• 极化性: 55.740856 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 9