N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 420957
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(sc2c1cc(C(=O)NCCN1CC(C(=O)N)CCC1)cc2)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-20-14-9-12(4-5-15(14)24-11)17(23)19-6-8-21-7-2-3-13(10-21)16(18)22/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,18,22)(H,19,23)
• InChIKey: UNHCYIWGTOBRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.596889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8595359
• LogD (pH = 7.4): -0.08550835
• Log P: 0.75157285
• 摩尔折射率: 93.6137 cm^3
• 极化性: 36.95907 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 0.0
• LOG S: -3.04
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5