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

• ChemBase编号: 406514
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(ccc(c2)F)OC)CC1)C)O
• Canonical SMILES: COc1ccc(cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CC1)F
• InChI: InChI=1S/C17H24FNO2/c1-12-10-19(8-7-17(12,20)14-3-4-14)11-13-9-15(18)5-6-16(13)21-2/h5-6,9,12,14,20H,3-4,7-8,10-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: XQRHKLSZDILJOE-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0311209
• LogD (pH = 7.4): 1.7286685
• Log P: 2.4014025
• 摩尔折射率: 81.2526 cm^3
• 极化性: 31.602419 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.34
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4