2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 567798
• 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](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C19H25N3O2/c20-10-17-5-1-2-6-18(17)19(24)22-12-15(9-16(13-22)14-23)11-21-7-3-4-8-21/h1-2,5-6,15-16,23H,3-4,7-9,11-14H2/t15-,16-/m1/s1
• InChIKey: YVEOEEWPJZYQMU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• 别名: 2-{[(3R*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3518221
• LogD (pH = 7.4): -1.0625615
• Log P: 1.0319464
• 摩尔折射率: 94.6642 cm^3
• 极化性: 35.93805 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: -0.31
• LOG S: -2.9
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4