2-(ethylsulfanyl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 745881
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C(=O)C(SCC)C)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CCSC(C(=O)N1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H26N2OS/c1-4-21-15(3)17(20)19-10-8-18(9-11-19)13-16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3
• InChIKey: WNMHBSZXJAKJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 2-(ethylsulfanyl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[2-(ethylthio)propanoyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6645845
• LogD (pH = 7.4): 2.8494437
• Log P: 2.9374468
• 摩尔折射率: 91.7351 cm^3
• 极化性: 35.58706 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5