3-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 430270
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cc(C#N)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cccc(c1)C#N
• InChI: InChI=1S/C19H27N3O2/c20-9-15-2-1-3-16(8-15)10-22-12-17(18(13-22)14-23)11-21-6-4-19(24)5-7-21/h1-3,8,17-19,23-24H,4-7,10-14H2/t17-,18-/m1/s1
• InChIKey: UETMLTILWPZGEF-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9814825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.850284
• LogD (pH = 7.4): -2.1547704
• Log P: 0.14304423
• 摩尔折射率: 95.9174 cm^3
• 极化性: 37.087772 Å^3
• 极化表面积: 70.73 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: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -0.48
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5