(3R,4R)-4-cyclopropyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 489850
• 分子式: C18H26FNO3
• 平均质量: 323.4023432
• 单一同位素质量: 323.18967192
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(cc(c(c2)OC)OC)F)CC1)C)O
• Canonical SMILES: COc1cc(CN2CC[C@@]([C@@H](C2)C)(O)C2CC2)c(cc1OC)F
• InChI: InChI=1S/C18H26FNO3/c1-12-10-20(7-6-18(12,21)14-4-5-14)11-13-8-16(22-2)17(23-3)9-15(13)19/h8-9,12,14,21H,4-7,10-11H2,1-3H3/t12-,18+/m1/s1
• InChIKey: WMLRGCRWKDWSOD-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-(2-fluoro-4,5-dimethoxybenzyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09369462
• LogD (pH = 7.4): 1.7894233
• Log P: 2.243731
• 摩尔折射率: 87.7158 cm^3
• 极化性: 34.136433 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.45
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5