methyl 4-({[2-(3-carbamoylpiperidin-1-yl)ethyl]carbamoyl}amino)-2-chlorobenzoate

• ChemBase编号: 495995
• 分子式: C17H23ClN4O4
• 平均质量: 382.84192
• 单一同位素质量: 382.14078292
• SMILES: c1(c(cc(NC(=O)NCCN2CC(C(=O)N)CCC2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H23ClN4O4/c1-26-16(24)13-5-4-12(9-14(13)18)21-17(25)20-6-8-22-7-2-3-11(10-22)15(19)23/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,19,23)(H2,20,21,25)
• InChIKey: WBZUYIYWZFWTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(3-carbamoylpiperidin-1-yl)ethyl]carbamoyl}amino)-2-chlorobenzoate
• IUPAC传统名: methyl 4-({[2-(3-carbamoylpiperidin-1-yl)ethyl]carbamoyl}amino)-2-chlorobenzoate
• 别名: methyl 4-{[({2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}amino)carbonyl]amino}-2-chlorobenzoate

理论计算性质

JChem

• Acid pKa: 12.615157
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5950986
• LogD (pH = 7.4): 0.17475289
• Log P: 1.1493284
• 摩尔折射率: 99.3937 cm^3
• 极化性: 37.64996 Å^3
• 极化表面积: 113.76 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: 5
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.5
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 7