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

• ChemBase编号: 320084
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CCC(=O)N
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCC(=O)N)C
• InChI: InChI=1S/C20H31N3O3/c1-22(20(25)10-9-19(21)24)14-16-6-5-12-23(15-16)13-11-17-7-3-4-8-18(17)26-2/h3-4,7-8,16H,5-6,9-15H2,1-2H3,(H2,21,24)
• InChIKey: WSMGMNOPXHFQMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.292442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3515668
• LogD (pH = 7.4): -0.7322451
• Log P: 0.8194106
• 摩尔折射率: 102.9759 cm^3
• 极化性: 39.92551 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 2.24
• LOG S: -1.41
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8