[(3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 854244
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: [C@@H]1([C@H](CN(C1)C/C=C/c1ccc(F)cc1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c22-21-5-3-17(4-6-21)2-1-9-24-13-19(20(14-24)16-26)12-23-10-7-18(15-25)8-11-23/h1-6,18-20,25-26H,7-16H2/b2-1+/t19-,20-/m1/s1
• InChIKey: MNQFQLDCSVBNRA-RHZFVVMASA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6166563
• LogD (pH = 7.4): -1.0425932
• Log P: 1.5001664
• 摩尔折射率: 105.5488 cm^3
• 极化性: 40.266518 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 1.52
• LOG S: -2.13
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7