6-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 676560
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(c2nc(C#N)ccc2)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C21H25N3O/c22-16-19-9-4-10-20(23-19)24-14-12-21(17-25,13-15-24)11-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,25H,5,8,11-15,17H2
• InChIKey: FCODHYPZDINLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-2-carbonitrile

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): 4.323884
• LogD (pH = 7.4): 4.3241887
• Log P: 4.3241925
• 摩尔折射率: 100.8312 cm^3
• 极化性: 38.398006 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: 3.56
• LOG S: -4.95
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 6