N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(2,5-dimethoxyphenyl)-N-methylacetamide

• ChemBase编号: 593440
• 分子式: C25H33ClN2O3
• 平均质量: 444.99412
• 单一同位素质量: 444.21797061
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)OC
• InChI: InChI=1S/C25H33ClN2O3/c1-27(25(29)17-21-16-23(30-2)8-9-24(21)31-3)18-20-11-14-28(15-12-20)13-10-19-4-6-22(26)7-5-19/h4-9,16,20H,10-15,17-18H2,1-3H3
• InChIKey: KVJBNLRYCXPLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(2,5-dimethoxyphenyl)-N-methylacetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(2,5-dimethoxyphenyl)-N-methylacetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-2-(2,5-dimethoxyphenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8227538
• LogD (pH = 7.4): 2.3997073
• Log P: 4.040647
• 摩尔折射率: 126.3491 cm^3
• 极化性: 48.998394 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.32
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7