methyl 4-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-2-chlorobenzoate

• ChemBase编号: 472111
• 分子式: C16H21ClN4O4
• 平均质量: 368.81534
• 单一同位素质量: 368.12513285
• SMILES: c1(c(cc(NC(=O)NC2CCN(CC(=O)N)CC2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H21ClN4O4/c1-25-15(23)12-3-2-11(8-13(12)17)20-16(24)19-10-4-6-21(7-5-10)9-14(18)22/h2-3,8,10H,4-7,9H2,1H3,(H2,18,22)(H2,19,20,24)
• InChIKey: RNERHAZPMZAYKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.600553
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0686648
• LogD (pH = 7.4): 0.27079633
• Log P: 0.4064552
• 摩尔折射率: 94.6824 cm^3
• 极化性: 35.82273 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 6