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

• ChemBase编号: 329982
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H27N3O3S/c1-24-12-17(22)21-10-7-13(8-11-21)18(23)19-9-6-16-20-14-4-2-3-5-15(14)25-16/h13H,2-12H2,1H3,(H,19,23)
• InChIKey: DLGXKOLUGPCARN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.460846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88404024
• LogD (pH = 7.4): 0.88483095
• Log P: 0.884841
• 摩尔折射率: 96.6574 cm^3
• 极化性: 37.2777 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.29
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6