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

• ChemBase编号: 611205
• 分子式: C18H29FN2O
• 平均质量: 308.4340632
• 单一同位素质量: 308.22639178
• SMILES: N1(Cc2c(F)cccc2)CC(N(CC(CO)(C)C)C)CCC1
• Canonical SMILES: OCC(CN(C1CCCN(C1)Cc1ccccc1F)C)(C)C
• InChI: InChI=1S/C18H29FN2O/c1-18(2,14-22)13-20(3)16-8-6-10-21(12-16)11-15-7-4-5-9-17(15)19/h4-5,7,9,16,22H,6,8,10-14H2,1-3H3
• InChIKey: RKPQRQBAZOGFNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61932516
• LogD (pH = 7.4): 0.60909414
• Log P: 2.8830864
• 摩尔折射率: 89.9644 cm^3
• 极化性: 35.01609 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -1.3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6