2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 436167
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c(C#N)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccccc1C#N
• InChI: InChI=1S/C19H27N3O/c20-10-16-6-2-3-7-17(16)11-22-13-18(19(14-22)15-23)12-21-8-4-1-5-9-21/h2-3,6-7,18-19,23H,1,4-5,8-9,11-15H2/t18-,19-/m1/s1
• InChIKey: YENXHYJGYXQANR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8170965
• LogD (pH = 7.4): -0.850763
• Log P: 1.6753508
• 摩尔折射率: 94.3351 cm^3
• 极化性: 36.480457 Å^3
• 极化表面积: 50.5 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: 1
• Log P: 1.41
• LOG S: -1.95
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5