2-methoxy-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 574532
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)C2CN(c3c(c(ncc3)OC)C#N)CCC2)n(ccn1)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H19N5O2/c1-21-9-7-19-16(21)15(23)12-4-3-8-22(11-12)14-5-6-20-17(24-2)13(14)10-18/h5-7,9,12H,3-4,8,11H2,1-2H3
• InChIKey: RVZHJMVVQVDSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.58041
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6036142
• LogD (pH = 7.4): 1.6222653
• Log P: 1.6225078
• 摩尔折射率: 90.2017 cm^3
• 极化性: 33.503662 Å^3
• 极化表面积: 84.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.2
• 极化表面积: 84.04 Å^2
• 可自由旋转的化学键: 4