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

• ChemBase编号: 694793
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(C2CN(c3cc(C(=O)NCC)ccn3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H32N6O/c1-4-22-21(28)17-8-9-23-19(15-17)27-12-5-7-18(16-27)20-24-10-14-26(20)13-6-11-25(2)3/h8-10,14-15,18H,4-7,11-13,16H2,1-3H3,(H,22,28)
• InChIKey: TZPMCXCTXJVNRB-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)-N-ethylpyridine-4-carboxamide
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-N-ethylpyridine-4-carboxamide
• 别名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.318007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7829113
• LogD (pH = 7.4): -0.7319898
• Log P: 1.6216837
• 摩尔折射率: 114.1858 cm^3
• 极化性: 42.548317 Å^3
• 极化表面积: 66.29 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: 1
• Log P: -1.03
• LOG S: -2.43
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8