(3R,4R)-3-cyclopropyl-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 465111
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: [C@@]1(CN(C[C@H]1C)C1CCN(c2ccc(cc2)F)CC1)(C1CC1)O
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C19H27FN2O/c1-14-12-22(13-19(14,23)15-2-3-15)18-8-10-21(11-9-18)17-6-4-16(20)5-7-17/h4-7,14-15,18,23H,2-3,8-13H2,1H3/t14-,19+/m1/s1
• InChIKey: MXMCLFONGQYXFM-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[1-(4-fluorophenyl)-4-piperidinyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.956051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7904146
• LogD (pH = 7.4): -0.12814178
• Log P: 2.692567
• 摩尔折射率: 91.261 cm^3
• 极化性: 35.018703 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.93
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3