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

• ChemBase编号: 757100
• 分子式: C18H28FNO2
• 平均质量: 309.4188232
• 单一同位素质量: 309.21040736
• SMILES: N1(Cc2cc(c(cc2)F)OC)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C18H28FNO2/c1-13(2)10-17(21)15-6-8-20(9-7-15)12-14-4-5-16(19)18(11-14)22-3/h4-5,11,13,15,17,21H,6-10,12H2,1-3H3
• InChIKey: BRCCFURTGNKBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-[1-(4-fluoro-3-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): 1.0317383
• LogD (pH = 7.4): 2.7715144
• Log P: 3.3490188
• 摩尔折射率: 87.915 cm^3
• 极化性: 34.166695 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: 3.25
• LOG S: -3.22
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6