1-(4-methylpiperazin-1-yl)-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 582291
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H31N3O2S/c1-22-12-14-23(15-13-22)20(25)10-5-17-4-3-11-24(16-17)21(26)18-6-8-19(27-2)9-7-18/h6-9,17H,3-5,10-16H2,1-2H3
• InChIKey: GDYWRQVWQZFWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}propan-1-one
• 别名: 1-methyl-4-(3-{1-[4-(methylthio)benzoyl]-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): 0.60621333
• LogD (pH = 7.4): 2.0083985
• Log P: 2.171219
• 摩尔折射率: 112.8354 cm^3
• 极化性: 43.261696 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4