6-[3-(hydroxymethyl)piperidin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 481498
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(CO)CCC2)cc1)C(C)C
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)20-22-9-12-25(20)11-4-8-23-21(28)18-6-7-19(24-13-18)26-10-3-5-17(14-26)15-27/h6-7,9,12-13,16-17,27H,3-5,8,10-11,14-15H2,1-2H3,(H,23,28)
• InChIKey: FONMYEXEOAFNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)piperidin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.553024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6255808
• LogD (pH = 7.4): 1.5266593
• Log P: 1.6860818
• 摩尔折射率: 111.5098 cm^3
• 极化性: 41.729523 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.19
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8