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

• ChemBase编号: 477908
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1ccc(C#N)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C20H29N3O2/c21-9-16-1-3-17(4-2-16)10-23-12-19(20(13-23)15-25)11-22-7-5-18(14-24)6-8-22/h1-4,18-20,24-25H,5-8,10-15H2/t19-,20-/m1/s1
• InChIKey: UXIIAYKFHCFABE-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5643406
• LogD (pH = 7.4): -1.9539164
• Log P: 0.60364497
• 摩尔折射率: 100.7354 cm^3
• 极化性: 38.930336 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -1.16
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6