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

• ChemBase编号: 787222
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCSCC
• Canonical SMILES: CCSCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H34N4OS/c1-2-27-15-14-24-12-8-20(9-13-24)25-11-5-6-18(17-25)21(26)23-16-19-7-3-4-10-22-19/h3-4,7,10,18,20H,2,5-6,8-9,11-17H2,1H3,(H,23,26)
• InChIKey: PMDWLCDQCIWPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8118014
• LogD (pH = 7.4): -1.4486774
• Log P: 1.4963988
• 摩尔折射率: 114.2432 cm^3
• 极化性: 44.762432 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: 1.88
• LOG S: -2.35
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8