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

• ChemBase编号: 456468
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N1(CC(CN(CC(CO)(C)C)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: OCC(CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C)(C)C
• InChI: InChI=1S/C21H36N2O2/c1-21(2,17-24)16-22(3)14-19-6-5-12-23(15-19)13-11-18-7-9-20(25-4)10-8-18/h7-10,19,24H,5-6,11-17H2,1-4H3
• InChIKey: HBWDBYPNZDGHAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.809855
• LogD (pH = 7.4): -0.336783
• Log P: 2.916129
• 摩尔折射率: 105.9062 cm^3
• 极化性: 41.51299 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -1.92
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8