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

• ChemBase编号: 860949
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)CCC1)CCCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCCN1CCCC1=O)C
• InChI: InChI=1S/C24H37N3O3/c1-25(23(28)11-6-15-27-16-7-12-24(27)29)18-20-8-5-14-26(19-20)17-13-21-9-3-4-10-22(21)30-2/h3-4,9-10,20H,5-8,11-19H2,1-2H3
• InChIKey: FCMTUNKNNRMJLB-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-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4-(2-oxo-1-pyrrolidinyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4984174
• LogD (pH = 7.4): 0.1209045
• Log P: 1.6725602
• 摩尔折射率: 120.3103 cm^3
• 极化性: 46.5616 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9