2-{[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 714658
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22N4OS/c1-12-18(25-13(2)20-12)19(24)23-9-5-6-14(11-23)10-17-21-15-7-3-4-8-16(15)22-17/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: RPORZNPOEUTPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0272815
• LogD (pH = 7.4): 2.258451
• Log P: 2.2624857
• 摩尔折射率: 98.6 cm^3
• 极化性: 38.69756 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3