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

• ChemBase编号: 639328
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCCC(C1)c1nccn1Cc1cscn1)C(=O)O
• InChI: InChI=1S/C19H21N5O2S/c1-13-4-5-16(19(25)26)18(22-13)23-7-2-3-14(9-23)17-20-6-8-24(17)10-15-11-27-12-21-15/h4-6,8,11-12,14H,2-3,7,9-10H2,1H3,(H,25,26)
• InChIKey: WBMUYBZWMPPWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7815878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3620354
• LogD (pH = 7.4): 0.34184706
• Log P: 0.4163266
• 摩尔折射率: 103.7241 cm^3
• 极化性: 38.651066 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.6
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5