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

• ChemBase编号: 648952
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(N2CCC(CC2)(CO)CCCc2ccccc2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C21H25N3O/c22-16-19-9-5-13-23-20(19)24-14-11-21(17-25,12-15-24)10-4-8-18-6-2-1-3-7-18/h1-3,5-7,9,13,25H,4,8,10-12,14-15,17H2
• InChIKey: YHWKEKHVVZDANJ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.9374125
• LogD (pH = 7.4): 3.9383304
• Log P: 3.938342
• 摩尔折射率: 101.2032 cm^3
• 极化性: 38.393864 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: 3.74
• LOG S: -5.11
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 6