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

• ChemBase编号: 562656
• 分子式: C20H33ClN2O
• 平均质量: 352.94182
• 单一同位素质量: 352.22814137
• SMILES: N1(CC(CN(CC(CO)(C)C)C)CCC1)CCc1ccc(Cl)cc1
• Canonical SMILES: OCC(CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C)(C)C
• InChI: InChI=1S/C20H33ClN2O/c1-20(2,16-24)15-22(3)13-18-5-4-11-23(14-18)12-10-17-6-8-19(21)9-7-17/h6-9,18,24H,4-5,10-16H2,1-3H3
• InChIKey: GFJCCUGTGPMEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-2,2-dimethylpropan-1-ol
• 别名: 3-[({1-[2-(4-chlorophenyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0257564
• LogD (pH = 7.4): 0.44984254
• Log P: 3.677845
• 摩尔折射率: 104.2478 cm^3
• 极化性: 40.842026 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -2.8
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8