4-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 787108
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H25N3O2/c20-10-15-3-5-18(6-4-15)19(24)22-12-16(9-17(13-22)14-23)11-21-7-1-2-8-21/h3-6,16-17,23H,1-2,7-9,11-14H2/t16-,17+/m1/s1
• InChIKey: KRLUUIZABQEUTR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzonitrile
• 别名: 4-{[(3S*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.358179
• LogD (pH = 7.4): -1.0887041
• Log P: 1.0319464
• 摩尔折射率: 94.6642 cm^3
• 极化性: 35.935493 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: -3.28
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4