1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 500334
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C1CN(C(=O)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H25N3O2S/c1-12(21)20-10-4-5-13(11-20)17(22)18-9-8-16-19-14-6-2-3-7-15(14)23-16/h13H,2-11H2,1H3,(H,18,22)
• InChIKey: HETWDJNVPUQXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-acetyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.481027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2140692
• LogD (pH = 7.4): 1.21486
• Log P: 1.21487
• 摩尔折射率: 90.05 cm^3
• 极化性: 34.719334 Å^3
• 极化表面积: 62.3 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: 1.88
• LOG S: -3.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4