N-(2-methoxy-5-methylphenyl)-3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase编号: 864179
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C25H33N3O4/c1-18-9-11-23(32-3)22(14-18)27-25(30)28-13-5-7-19(17-28)10-12-24(29)26-16-20-6-4-8-21(15-20)31-2/h4,6,8-9,11,14-15,19H,5,7,10,12-13,16-17H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: KBNIFKFTCNGORP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• 别名: 3-{3-[(3-methoxybenzyl)amino]-3-oxopropyl}-N-(2-methoxy-5-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.887413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4482825
• LogD (pH = 7.4): 3.4482694
• Log P: 3.4482827
• 摩尔折射率: 126.1712 cm^3
• 极化性: 47.949886 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -5.77
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6