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

• ChemBase编号: 379747
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H24N2O4/c1-14-12-17(20(25)27-2)6-7-19(14)22-21(26)23-10-8-15(9-11-23)16-4-3-5-18(24)13-16/h3-7,12-13,15,24H,8-11H2,1-2H3,(H,22,26)
• InChIKey: CRMMTESWXAFGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.809237
• LogD (pH = 7.4): 3.805493
• Log P: 3.809285
• 摩尔折射率: 105.2241 cm^3
• 极化性: 39.367775 Å^3
• 极化表面积: 78.87 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: 2.93
• LOG S: -3.81
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4