methyl 4-{[2-(aminomethyl)piperidine-1-carbonyl]amino}-2-chlorobenzoate

• ChemBase编号: 404391
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1cc(c(C(=O)OC)cc1)Cl
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1ccc(c(c1)Cl)C(=O)OC
• InChI: InChI=1S/C15H20ClN3O3/c1-22-14(20)12-6-5-10(8-13(12)16)18-15(21)19-7-3-2-4-11(19)9-17/h5-6,8,11H,2-4,7,9,17H2,1H3,(H,18,21)
• InChIKey: MFZBLBKZCWMGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(aminomethyl)piperidine-1-carbonyl]amino}-2-chlorobenzoate
• IUPAC传统名: methyl 4-[2-(aminomethyl)piperidine-1-carbonylamino]-2-chlorobenzoate
• 别名: methyl 4-({[2-(aminomethyl)piperidin-1-yl]carbonyl}amino)-2-chlorobenzoate

理论计算性质

JChem

• Acid pKa: 12.452153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8985603
• LogD (pH = 7.4): 0.2864446
• Log P: 2.0454338
• 摩尔折射率: 85.9832 cm^3
• 极化性: 32.710728 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.77
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4