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

• ChemBase编号: 407492
• 分子式: C17H25ClFNO2
• 平均质量: 329.8373032
• 单一同位素质量: 329.15578495
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H25ClFNO2/c1-22-9-3-7-17(13-21)6-2-8-20(12-17)11-14-4-5-15(19)10-16(14)18/h4-5,10,21H,2-3,6-9,11-13H2,1H3
• InChIKey: XCZFIXZQBYPJIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1190238
• LogD (pH = 7.4): 2.7386937
• Log P: 3.0695431
• 摩尔折射率: 88.2902 cm^3
• 极化性: 34.24188 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.29
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7