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

• ChemBase编号: 861122
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: N1(C2CCN(CC2)C(CSC)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CSCC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H34N4OS/c1-17(16-27-2)24-12-7-20(8-13-24)25-10-5-19(6-11-25)21(26)23-15-18-4-3-9-22-14-18/h3-4,9,14,17,19-20H,5-8,10-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: FXAOAPNMFYEQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.043607
• LogD (pH = 7.4): -1.4148262
• Log P: 1.4225645
• 摩尔折射率: 114.5404 cm^3
• 极化性: 44.76066 Å^3
• 极化表面积: 48.47 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: 0.62
• LOG S: -2.51
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6