1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 831845
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H29N3OS/c1-20-9-7-17(8-10-20)21-11-13-22(14-12-21)19(23)15-16-3-5-18(24-2)6-4-16/h3-6,17H,7-15H2,1-2H3
• InChIKey: QCHFMVFEVYNBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 1-(1-methylpiperidin-4-yl)-4-{[4-(methylthio)phenyl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2426863
• LogD (pH = 7.4): 0.006286688
• Log P: 1.7535465
• 摩尔折射率: 103.2413 cm^3
• 极化性: 40.12177 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4