2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 714417
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C21H25N3O/c22-16-19-8-12-23-20(15-19)24-13-10-21(17-25,11-14-24)9-4-7-18-5-2-1-3-6-18/h1-3,5-6,8,12,15,25H,4,7,9-11,13-14,17H2
• InChIKey: BDEAYFBBOZZQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.105704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9381487
• LogD (pH = 7.4): 3.9383397
• Log P: 3.938342
• 摩尔折射率: 101.2032 cm^3
• 极化性: 38.391827 Å^3
• 极化表面积: 60.15 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.87
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 6