N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 772925
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)cc(=O)cc(o1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(=O)cc(o1)C)C
• InChI: InChI=1S/C22H27ClN2O3/c1-16-12-20(26)13-21(28-16)22(27)24(2)14-18-4-3-10-25(15-18)11-9-17-5-7-19(23)8-6-17/h5-8,12-13,18H,3-4,9-11,14-15H2,1-2H3
• InChIKey: VUCRVSURLPIADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxopyran-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37503606
• LogD (pH = 7.4): 2.1342256
• Log P: 3.2074308
• 摩尔折射率: 115.0182 cm^3
• 极化性: 43.1401 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6