N4-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 696111
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(C(=O)CC(NC(=O)C2CCN(C(=O)N(C)C)CC2)C1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H34N4O3/c1-22(2)20(27)23-11-9-15(10-12-23)19(26)21-16-13-18(25)24(14-16)17-7-5-3-4-6-8-17/h15-17H,3-14H2,1-2H3,(H,21,26)
• InChIKey: ZODWXKIVOGFETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.694457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.508201
• LogD (pH = 7.4): 0.50820136
• Log P: 0.50820136
• 摩尔折射率: 103.5462 cm^3
• 极化性: 40.174294 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.39
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3