1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 821136
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H32N4O2S/c1-28-13-8-20(26)24-11-6-19(7-12-24)25-10-3-5-18(16-25)21(27)23-15-17-4-2-9-22-14-17/h2,4,9,14,18-19H,3,5-8,10-13,15-16H2,1H3,(H,23,27)
• InChIKey: BKSFYWOMIKMATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[3-(methylthio)propanoyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7956817
• LogD (pH = 7.4): -1.446112
• Log P: 0.65456545
• 摩尔折射率: 114.1941 cm^3
• 极化性: 44.43929 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.5
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7