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

• ChemBase编号: 830863
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(N2CC(c3n(ccn3)CCN(C)C)CCC2)c(C(=O)N)cccn1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C18H26N6O/c1-22(2)11-12-23-10-8-21-17(23)14-5-4-9-24(13-14)18-15(16(19)25)6-3-7-20-18/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3,(H2,19,25)
• InChIKey: QHKAARSJNSMGMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9153388
• LogD (pH = 7.4): -0.61025923
• Log P: 0.98124
• 摩尔折射率: 99.6751 cm^3
• 极化性: 37.030407 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.13
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6