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

• ChemBase编号: 857718
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(N2CCC(CC2)(CCc2ccccc2)CO)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(CO)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O/c21-15-18-7-4-12-22-19(18)23-13-10-20(16-24,11-14-23)9-8-17-5-2-1-3-6-17/h1-7,12,24H,8-11,13-14,16H2
• InChIKey: MCTQJJDQMPWELN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4928439
• LogD (pH = 7.4): 3.4937618
• Log P: 3.4937735
• 摩尔折射率: 96.6022 cm^3
• 极化性: 36.5497 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.59
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 5