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

• ChemBase编号: 333530
• 分子式: C21H35FN2O
• 平均质量: 350.5138032
• 单一同位素质量: 350.27334197
• SMILES: N1(CC(CN(CC(CO)(C)C)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(CC(CO)(C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H35FN2O/c1-4-23(16-21(2,3)17-25)14-19-8-6-11-24(15-19)12-10-18-7-5-9-20(22)13-18/h5,7,9,13,19,25H,4,6,8,10-12,14-17H2,1-3H3
• InChIKey: AFOLTFSNXSDOSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7610401
• LogD (pH = 7.4): 0.45825973
• Log P: 3.5733101
• 摩尔折射率: 104.408 cm^3
• 极化性: 40.470505 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.77
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8