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

• ChemBase编号: 347223
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H27N3O2S/c1-2-17(22)21-11-5-6-13(12-21)18(23)19-10-9-16-20-14-7-3-4-8-15(14)24-16/h13H,2-12H2,1H3,(H,19,23)
• InChIKey: SJVVDNANYGYKOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.532488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.914605
• LogD (pH = 7.4): 1.9153957
• Log P: 1.9154059
• 摩尔折射率: 94.6769 cm^3
• 极化性: 36.553303 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.81
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5