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

• ChemBase编号: 628871
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)NCC=C)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: C=CCNC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H31N3O3/c1-5-11-21-20(24)23-12-6-7-17(15-23)22(2)13-10-16-8-9-18(25-3)19(14-16)26-4/h5,8-9,14,17H,1,6-7,10-13,15H2,2-4H3,(H,21,24)
• InChIKey: YLCGNSFZSBMIAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.32772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9265457
• LogD (pH = 7.4): 0.71105385
• Log P: 2.220445
• 摩尔折射率: 104.5197 cm^3
• 极化性: 40.285553 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 3.03
• LOG S: -3.27
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6