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

• ChemBase编号: 411030
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: N1(C2CCN(CC2)CCCSC)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CSCCCN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H34N4OS/c1-27-15-3-10-24-11-7-20(8-12-24)25-13-5-19(6-14-25)21(26)23-17-18-4-2-9-22-16-18/h2,4,9,16,19-20H,3,5-8,10-15,17H2,1H3,(H,23,26)
• InChIKey: DLLMZVTUVYRSGA-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-4-carboxamide
• IUPAC传统名: 1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[3-(methylthio)propyl]-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): -4.3029714
• LogD (pH = 7.4): -1.7121158
• Log P: 1.2218567
• 摩尔折射率: 114.833 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: 0.6
• LOG S: -2.79
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7