1-{1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 683478
• 分子式: C22H36N4OS
• 平均质量: 404.61244
• 单一同位素质量: 404.26098279
• SMILES: N1(C2CCN(CC2)C(CCSC)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CSCCC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C22H36N4OS/c1-18(9-15-28-2)25-13-7-21(8-14-25)26-11-5-20(6-12-26)22(27)24-17-19-4-3-10-23-16-19/h3-4,10,16,18,20-21H,5-9,11-15,17H2,1-2H3,(H,24,27)
• InChIKey: ROSWPCKLYULXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[1-methyl-3-(methylthio)propyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4518385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0039067
• LogD (pH = 7.4): -1.4171193
• Log P: 1.6384318
• 摩尔折射率: 119.2518 cm^3
• 极化性: 46.603798 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.95
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7