1-{1-[(3,5-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 822476
• 分子式: C18H27F2NO2
• 平均质量: 327.4092864
• 单一同位素质量: 327.20098555
• SMILES: c1(c(cc(cc1F)CN1CCC(C(CC(C)C)O)CC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C18H27F2NO2/c1-12(2)8-17(22)14-4-6-21(7-5-14)11-13-9-15(19)18(23-3)16(20)10-13/h9-10,12,14,17,22H,4-8,11H2,1-3H3
• InChIKey: DJXHAIVFODAQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[(3,5-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-[1-(3,5-difluoro-4-methoxybenzyl)-4-piperidinyl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7639618
• LogD (pH = 7.4): 3.268753
• Log P: 3.4917207
• 摩尔折射率: 88.1314 cm^3
• 极化性: 33.85864 Å^3
• 极化表面积: 32.7 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: 3.29
• LOG S: -3.39
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6