{1-[(4-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 574626
• 分子式: C17H23ClFNO
• 平均质量: 311.8220232
• 单一同位素质量: 311.14522026
• SMILES: N1(Cc2c(cc(cc2)Cl)F)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1F)Cl)CC1CC1
• InChI: InChI=1S/C17H23ClFNO/c18-15-5-4-14(16(19)8-15)10-20-7-1-6-17(11-20,12-21)9-13-2-3-13/h4-5,8,13,21H,1-3,6-7,9-12H2
• InChIKey: VYZPAIXURMRJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-chloro-2-fluorophenyl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• 别名: [1-(4-chloro-2-fluorobenzyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7457167
• LogD (pH = 7.4): 3.360968
• Log P: 3.6863883
• 摩尔折射率: 84.3567 cm^3
• 极化性: 32.800766 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.18
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5