methyl 4-{[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino}-3-methylbenzoate

• ChemBase编号: 731808
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1C)C(=O)OC)CC
• InChI: InChI=1S/C20H29N3O4/c1-5-22(6-2)18(24)16-8-7-11-23(13-16)20(26)21-17-10-9-15(12-14(17)3)19(25)27-4/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,21,26)
• InChIKey: AEVOPUKKXZJYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino}-3-methylbenzoate
• IUPAC传统名: methyl 4-[3-(diethylcarbamoyl)piperidine-1-carbonylamino]-3-methylbenzoate
• 别名: methyl 4-[({3-[(diethylamino)carbonyl]piperidin-1-yl}carbonyl)amino]-3-methylbenzoate

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.4247043
• LogD (pH = 7.4): 2.424703
• Log P: 2.4247046
• 摩尔折射率: 105.7983 cm^3
• 极化性: 39.607365 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.7545185
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4