2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 451795
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C19H25N3O2/c20-10-15-6-2-3-7-18(15)19(24)22-12-16(17(13-22)14-23)11-21-8-4-1-5-9-21/h2-3,6-7,16-17,23H,1,4-5,8-9,11-14H2/t16-,17-/m1/s1
• InChIKey: DMPQWXXJJJYOTR-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2811441
• LogD (pH = 7.4): -0.83052737
• Log P: 1.0319464
• 摩尔折射率: 94.6642 cm^3
• 极化性: 35.938046 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.04
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4