methyl 3-chloro-4-{[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 823386
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: C(=O)(N1CCC(c2nc(ncc2)C)CC1)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C19H21ClN4O3/c1-12-21-8-5-16(22-12)13-6-9-24(10-7-13)19(26)23-17-4-3-14(11-15(17)20)18(25)27-2/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,23,26)
• InChIKey: WONKYVGKEKDCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-{[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-chloro-4-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 3-chloro-4-({[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.6881895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1236417
• LogD (pH = 7.4): 3.1239223
• Log P: 3.1239479
• 摩尔折射率: 103.8976 cm^3
• 极化性: 38.91113 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.32
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4