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

• ChemBase编号: 693527
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)NC(C)(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)NC(C)(C)C)C)ccc1OC
• InChI: InChI=1S/C21H35N3O3/c1-21(2,3)22-20(25)24-12-7-8-17(15-24)23(4)13-11-16-9-10-18(26-5)19(14-16)27-6/h9-10,14,17H,7-8,11-13,15H2,1-6H3,(H,22,25)
• InChIKey: RGLZNFGEIDPESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.353687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6038359
• LogD (pH = 7.4): 1.0337638
• Log P: 2.5431547
• 摩尔折射率: 109.1626 cm^3
• 极化性: 42.368477 Å^3

Provided by Chembridge

• 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
• Log P: 3.42
• LOG S: -4.13