2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-4-carboxamide

• ChemBase编号: 681357
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C2CN(c3cc(C(=O)N)ccn3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nccc(c1)C(=O)N)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)9-4-11-24-12-8-22-19(24)16-5-3-10-25(14-16)17-13-15(18(20)26)6-7-21-17/h6-8,12-13,16H,3-5,9-11,14H2,1-2H3,(H2,20,26)
• InChIKey: VPXBTVNIFINRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)pyridine-4-carboxamide
• 别名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.855603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3690987
• LogD (pH = 7.4): -1.3125383
• Log P: 1.0411997
• 摩尔折射率: 104.5405 cm^3
• 极化性: 38.868214 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.21
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7