ethyl 2-(3-{2-[(4-methoxy-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxylate

• ChemBase编号: 485872
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(C(=O)OCC)cccn1)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C24H31N3O4/c1-4-31-24(29)20-8-5-13-25-23(20)27-14-6-7-18(16-27)9-12-22(28)26-21-11-10-19(30-3)15-17(21)2/h5,8,10-11,13,15,18H,4,6-7,9,12,14,16H2,1-3H3,(H,26,28)
• InChIKey: MXJZZQMQWBWSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-{2-[(4-methoxy-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-(3-{2-[(4-methoxy-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxylate
• 别名: ethyl 2-(3-{3-[(4-methoxy-2-methylphenyl)amino]-3-oxopropyl}-1-piperidinyl)nicotinate

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3184032
• LogD (pH = 7.4): 4.3916216
• Log P: 4.3926463
• 摩尔折射率: 122.6798 cm^3
• 极化性: 45.917496 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.87
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6