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

• ChemBase编号: 434153
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCCC1=O)C
• InChI: InChI=1S/C23H35N3O3/c1-24(22(27)12-16-26-14-4-6-23(26)28)17-20-5-3-13-25(18-20)15-11-19-7-9-21(29-2)10-8-19/h7-10,20H,3-6,11-18H2,1-2H3
• InChIKey: JKAZZAUOBRZJJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8802012
• LogD (pH = 7.4): -0.35610777
• Log P: 1.383899
• 摩尔折射率: 115.5553 cm^3
• 极化性: 44.718914 Å^3
• 极化表面积: 53.09 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: 3.0
• LOG S: -1.46
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8