1-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 348852
• 分子式: C25H35ClN4O3
• 平均质量: 475.0234
• 单一同位素质量: 474.23976868
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H35ClN4O3/c26-20-6-4-19(5-7-20)18-24(10-8-21(31)28-24)11-9-22(32)29-16-12-25(13-17-29,23(27)33)30-14-2-1-3-15-30/h4-7H,1-3,8-18H2,(H2,27,33)(H,28,31)
• InChIKey: TZDZGYZTYGKLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1151141
• LogD (pH = 7.4): 0.65671366
• Log P: 1.4415324
• 摩尔折射率: 128.6844 cm^3
• 极化性: 50.170044 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.51
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7