1-{1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 786573
• 分子式: C18H27F2NO
• 平均质量: 311.4098864
• 单一同位素质量: 311.20607093
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1ccc(c(c1F)F)C)O)C
• InChI: InChI=1S/C18H27F2NO/c1-12(2)10-16(22)14-6-8-21(9-7-14)11-15-5-4-13(3)17(19)18(15)20/h4-5,12,14,16,22H,6-11H2,1-3H3
• InChIKey: LPHZTSQFMHSRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-[1-(2,3-difluoro-4-methylbenzyl)-4-piperidinyl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.297898
• LogD (pH = 7.4): 3.8770885
• Log P: 4.162813
• 摩尔折射率: 86.7094 cm^3
• 极化性: 33.07934 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: 3.81
• LOG S: -3.72
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5