1-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 623044
• 分子式: C19H30FNO3
• 平均质量: 339.4448032
• 单一同位素质量: 339.22097205
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C(CC(C)C)O)c(cc1OC)F
• InChI: InChI=1S/C19H30FNO3/c1-13(2)9-17(22)14-5-7-21(8-6-14)12-15-10-18(23-3)19(24-4)11-16(15)20/h10-11,13-14,17,22H,5-9,12H2,1-4H3
• InChIKey: IJTKRWWGCCXTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-[1-(2-fluoro-4,5-dimethoxybenzyl)-4-piperidinyl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.326353
• LogD (pH = 7.4): 2.9055831
• Log P: 3.1913476
• 摩尔折射率: 94.3782 cm^3
• 极化性: 36.694893 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.44
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7