N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 370981
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C(=O)(C1CC(=O)NC1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C1NCC(C1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H37N3O2/c1-19-6-2-3-7-21(19)12-15-27-13-10-20(11-14-27)18-28(23-8-4-5-9-23)25(30)22-16-24(29)26-17-22/h2-3,6-7,20,22-23H,4-5,8-18H2,1H3,(H,26,29)
• InChIKey: PJGXYUDLNDLCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.636774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.511558
• LogD (pH = 7.4): 0.9273506
• Log P: 2.8081167
• 摩尔折射率: 121.0505 cm^3
• 极化性: 46.922672 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -2.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7