N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)-N-methylacetamide

• ChemBase编号: 649006
• 分子式: C24H31ClN2O2
• 平均质量: 414.96814
• 单一同位素质量: 414.20740592
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H31ClN2O2/c1-26(24(28)16-20-7-11-23(29-2)12-8-20)17-21-4-3-14-27(18-21)15-13-19-5-9-22(25)10-6-19/h5-12,21H,3-4,13-18H2,1-2H3
• InChIKey: KOSAATAJBYPEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)-N-methylacetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)-N-methylacetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-2-(4-methoxyphenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.989796
• LogD (pH = 7.4): 2.5313325
• Log P: 4.239875
• 摩尔折射率: 119.7871 cm^3
• 极化性: 46.483406 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7