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

• ChemBase编号: 376796
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H34N4OS/c1-27-14-4-10-24-12-7-20(8-13-24)25-11-3-6-19(17-25)21(26)23-16-18-5-2-9-22-15-18/h2,5,9,15,19-20H,3-4,6-8,10-14,16-17H2,1H3,(H,23,26)
• InChIKey: UQYYUOIGFUSRLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.221707
• LogD (pH = 7.4): -1.755901
• Log P: 1.3777642
• 摩尔折射率: 114.679 cm^3
• 极化性: 44.760155 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: 1.61
• LOG S: -2.12
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8