1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 316828
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: N1(C(=O)CSC)CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H33N3O2S/c1-28-17-21(26)25-15-10-20(11-16-25)24-13-8-19(9-14-24)22(27)23-12-7-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,23,27)
• InChIKey: TXVXAIRPTBSRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-[(methylthio)acetyl]-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.042475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7490641
• LogD (pH = 7.4): -0.2922493
• Log P: 1.560423
• 摩尔折射率: 116.659 cm^3
• 极化性: 45.341972 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -3.65
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6