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

• ChemBase编号: 728642
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O3/c20-17-2-1-14(7-18(17)21)19(26)23-9-15(16(10-23)12-25)8-22-5-3-13(11-24)4-6-22/h1-2,7,13,15-16,24-25H,3-6,8-12H2/t15-,16-/m1/s1
• InChIKey: MZKWIMLPLUDPPX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-difluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-difluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3,4-difluorobenzoyl)-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): -2.841345
• LogD (pH = 7.4): -1.277985
• Log P: 0.38954833
• 摩尔折射率: 95.7757 cm^3
• 极化性: 35.99415 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: -0.14
• LOG S: -3.08
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5