N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 352138
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)CC1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)CC(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H39N3O2/c1-20-6-2-3-7-22(20)14-17-28-15-12-21(13-16-28)19-29(24-8-4-5-9-24)26(31)18-23-10-11-25(30)27-23/h2-3,6-7,21,23-24H,4-5,8-19H2,1H3,(H,27,30)
• InChIKey: MDKQCDVUMWNRRF-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)-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-(5-oxo-2-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.58025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11544724
• LogD (pH = 7.4): 1.3234618
• Log P: 3.2042277
• 摩尔折射率: 125.4188 cm^3
• 极化性: 48.765694 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.54
• LOG S: -3.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8