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

• ChemBase编号: 440168
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H34N2O3/c1-26(25(28)17-20-10-12-23(29-2)13-11-20)18-21-7-6-15-27(19-21)16-14-22-8-4-5-9-24(22)30-3/h4-5,8-13,21H,6-7,14-19H2,1-3H3
• InChIKey: JYPOOHGBVRPMHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30718172
• LogD (pH = 7.4): 1.9265034
• Log P: 3.478159
• 摩尔折射率: 121.4455 cm^3
• 极化性: 47.15028 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: 3.41
• LOG S: -3.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7