[(3R,4R)-1-(3-fluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 828654
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)c2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C19H27FN2O3/c20-18-3-1-2-15(8-18)19(25)22-10-16(17(11-22)13-24)9-21-6-4-14(12-23)5-7-21/h1-3,8,14,16-17,23-24H,4-7,9-13H2/t16-,17-/m1/s1
• InChIKey: SNUQDROSXVUEDB-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1405115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9820175
• LogD (pH = 7.4): -1.416475
• Log P: 0.2468464
• 摩尔折射率: 95.5593 cm^3
• 极化性: 36.2596 Å^3
• 极化表面积: 64.01 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: 2
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5