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

• ChemBase编号: 480181
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CCN1CCCC1=O
• InChI: InChI=1S/C23H35N3O2/c1-19-7-3-4-9-21(19)11-15-25-13-5-8-20(18-25)17-24(2)22(27)12-16-26-14-6-10-23(26)28/h3-4,7,9,20H,5-6,8,10-18H2,1-2H3
• InChIKey: BCHAFLMNZAWOJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2900473
• LogD (pH = 7.4): 0.0983832
• Log P: 2.0549917
• 摩尔折射率: 114.1333 cm^3
• 极化性: 43.96767 Å^3
• 极化表面积: 43.86 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: 2.55
• LOG S: -2.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8