N-butyl-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carboxamide

• ChemBase编号: 714092
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C(=O)NCCCC)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H35N3O3/c1-5-6-12-22-21(25)24-13-7-8-18(16-24)23(2)14-11-17-9-10-19(26-3)20(15-17)27-4/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H,22,25)
• InChIKey: KCAGIGFXMUOQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carboxamide
• 别名: N-butyl-3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.77
• LOG S: -3.87
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 109.2306 cm^3
• 极化性: 42.368477 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.549731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33389655
• LogD (pH = 7.4): 1.303703
• Log P: 2.8130941