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

• ChemBase编号: 864499
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)10-4-11-24-14-9-22-18(24)15-6-12-25(13-7-15)19-16(17(20)26)5-3-8-21-19/h3,5,8-9,14-15H,4,6-7,10-13H2,1-2H3,(H2,20,26)
• InChIKey: BYEPSFKEAXFDMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6353226
• LogD (pH = 7.4): -1.495289
• Log P: 0.8852923
• 摩尔折射率: 104.6945 cm^3
• 极化性: 38.870144 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: 0.33
• LOG S: -3.39
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7