1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide

• ChemBase编号: 576938
• 分子式: C19H33N3O2S
• 平均质量: 367.54922
• 单一同位素质量: 367.22934831
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCCSC)CCC2)CC1)C1CC1
• Canonical SMILES: CSCCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H33N3O2S/c1-25-13-3-9-20-18(23)16-4-2-10-22(14-16)17-7-11-21(12-8-17)19(24)15-5-6-15/h15-17H,2-14H2,1H3,(H,20,23)
• InChIKey: BZOGWWCMRVCDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[3-(methylthio)propyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.846306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.511332
• LogD (pH = 7.4): -1.2382201
• Log P: 0.877654
• 摩尔折射率: 103.8937 cm^3
• 极化性: 40.54414 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6