N,N-dimethyl-3-({[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamoyl}amino)benzamide

• ChemBase编号: 461577
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C(=O)(N1CCC(NC(=O)Nc2cc(C(=O)N(C)C)ccc2)CC1)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N(C)C)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N5O3/c1-23(2)18(26)15-6-5-7-17(14-15)22-19(27)21-16-8-12-25(13-9-16)20(28)24-10-3-4-11-24/h5-7,14,16H,3-4,8-13H2,1-2H3,(H2,21,22,27)
• InChIKey: RBUZAPKJBWMBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamoyl}amino)benzamide
• IUPAC传统名: N,N-dimethyl-3-({[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamoyl}amino)benzamide
• 别名: N,N-dimethyl-3-[({[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.194134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17238326
• LogD (pH = 7.4): 0.172383
• Log P: 0.17238367
• 摩尔折射率: 109.0996 cm^3
• 极化性: 40.358345 Å^3
• 极化表面积: 84.99 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: 2
• Log P: 0.58
• LOG S: -2.52
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 3