1-(4-methylpiperazin-1-yl)-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 340194
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O3S/c1-21-10-12-22(13-11-21)19(24)8-5-16-4-3-9-23(14-16)20(25)18-7-6-17(26-18)15-27-2/h6-7,16H,3-5,8-15H2,1-2H3
• InChIKey: XNTVTYXQGNIOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propan-1-one
• 别名: 1-methyl-4-[3-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32663447
• LogD (pH = 7.4): 1.0755506
• Log P: 1.238371
• 摩尔折射率: 109.9944 cm^3
• 极化性: 42.010376 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.68
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5