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

• ChemBase编号: 762687
• 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)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C19H27N3O/c20-10-16-5-4-6-17(9-16)11-22-13-18(19(14-22)15-23)12-21-7-2-1-3-8-21/h4-6,9,18-19,23H,1-3,7-8,11-15H2/t18-,19-/m1/s1
• InChIKey: YRRMSOHLBJRBKZ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4426546
• LogD (pH = 7.4): -1.0500855
• Log P: 1.6753508
• 摩尔折射率: 94.3351 cm^3
• 极化性: 36.480125 Å^3
• 极化表面积: 50.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 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