N-(1,3-benzothiazol-5-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 777108
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc2ncsc2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C19H23N5OS/c1-14-20-8-11-23(14)10-7-16-4-2-3-9-24(16)19(25)22-15-5-6-18-17(12-15)21-13-26-18/h5-6,8,11-13,16H,2-4,7,9-10H2,1H3,(H,22,25)
• InChIKey: FTWTYBAWIUPQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-5-yl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-5-yl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-1,3-benzothiazol-5-yl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.878629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4520622
• LogD (pH = 7.4): 2.220126
• Log P: 2.4650733
• 摩尔折射率: 103.5206 cm^3
• 极化性: 40.127384 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4