2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 850873
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(N2CCC(c3ncc(cc3)C)(CC2)O)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H18N4O/c1-13-4-5-15(20-12-13)17(22)6-9-21(10-7-17)16-14(11-18)3-2-8-19-16/h2-5,8,12,22H,6-7,9-10H2,1H3
• InChIKey: TWBOEVQGSZCAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.397719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.842556
• LogD (pH = 7.4): 1.9603266
• Log P: 1.9620717
• 摩尔折射率: 85.1036 cm^3
• 极化性: 31.956017 Å^3
• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.63
• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 2