1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 640074
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C2CCN(CC2)C(=O)C)C)ccc1OC
• InChI: InChI=1S/C23H37N3O3/c1-18(27)25-14-10-20(11-15-25)26-12-5-6-21(17-26)24(2)13-9-19-7-8-22(28-3)23(16-19)29-4/h7-8,16,20-21H,5-6,9-15,17H2,1-4H3
• InChIKey: VPBPJVQJUTXPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3490272
• LogD (pH = 7.4): -0.8183244
• Log P: 1.6258708
• 摩尔折射率: 117.2347 cm^3
• 极化性: 45.714245 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -0.79
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5