N-butyl-3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidine-1-carboxamide

• ChemBase编号: 678805
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)NCCCC)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H31N3O4/c1-4-5-8-21-20(25)23-9-6-7-15(14-23)13-22-19(24)16-10-17(26-2)12-18(11-16)27-3/h10-12,15H,4-9,13-14H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: UWMRFTOZPZNAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidine-1-carboxamide
• 别名: N-butyl-3-{[(3,5-dimethoxybenzoyl)amino]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.162732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7021065
• LogD (pH = 7.4): 1.7021071
• Log P: 1.7021072
• 摩尔折射率: 104.848 cm^3
• 极化性: 40.092857 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: 2.51
• LOG S: -5.16
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4