5-methyl-2-(4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 435343
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)C2CN(CC3(c4ncc(cc4)C)CCNCC3)CCC2)n(ccn1)C
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C22H31N5O/c1-17-5-6-19(25-14-17)22(7-9-23-10-8-22)16-27-12-3-4-18(15-27)20(28)21-24-11-13-26(21)2/h5-6,11,13-14,18,23H,3-4,7-10,12,15-16H2,1-2H3
• InChIKey: KHLZPYYLJXAEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 5-methyl-2-(4-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}piperidin-4-yl)pyridine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.798522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1946235
• LogD (pH = 7.4): -1.6351522
• Log P: 1.9539406
• 摩尔折射率: 111.3416 cm^3
• 极化性: 43.04371 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5