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

• ChemBase编号: 791702
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)CC(CO)(C)C
• Canonical SMILES: OCC(CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C)(C)C
• InChI: InChI=1S/C21H36N2O3/c1-21(2,16-24)15-23-11-6-7-18(14-23)22(3)12-10-17-8-9-19(25-4)20(13-17)26-5/h8-9,13,18,24H,6-7,10-12,14-16H2,1-5H3
• InChIKey: XNWZNBKZNIXDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2,2-dimethylpropan-1-ol
• 别名: 3-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2919644
• LogD (pH = 7.4): 0.29033905
• Log P: 2.7137032
• 摩尔折射率: 107.4294 cm^3
• 极化性: 42.174088 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -1.59
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7