N-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 721342
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2c(C(=O)NC)cccn2)CCC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H22N6OS/c1-20-19(26)16-5-2-6-21-18(16)24-8-3-4-14(10-24)17-22-7-9-25(17)11-15-12-27-13-23-15/h2,5-7,9,12-14H,3-4,8,10-11H2,1H3,(H,20,26)
• InChIKey: LVVQVVFQMBTVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: N-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.110352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59157073
• LogD (pH = 7.4): 1.5470406
• Log P: 1.6510093
• 摩尔折射率: 105.8515 cm^3
• 极化性: 39.215206 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.38
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5