5-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 328589
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1CCC(CC1)(CO)CCCc1ccccc1)c1cnc(C#N)cc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C22H25N3O2/c23-15-20-9-8-19(16-24-20)21(27)25-13-11-22(17-26,12-14-25)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,16,26H,4,7,10-14,17H2
• InChIKey: WAOSBRARYCIBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.105701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.919683
• LogD (pH = 7.4): 2.9196835
• Log P: 2.9196835
• 摩尔折射率: 104.9609 cm^3
• 极化性: 40.082718 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.9
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6