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

• ChemBase编号: 328981
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)NCc2ccccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)NCc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C24H33N3O3/c1-26(15-13-19-11-12-22(29-2)23(16-19)30-3)21-10-7-14-27(18-21)24(28)25-17-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,21H,7,10,13-15,17-18H2,1-3H3,(H,25,28)
• InChIKey: SPGJFYXTTWSFBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.255656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06667768
• LogD (pH = 7.4): 1.7042772
• Log P: 3.2136683
• 摩尔折射率: 119.9696 cm^3
• 极化性: 46.437447 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: 4.06
• LOG S: -4.47
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6