1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 556684
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: N1(C(=O)CCSC)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C16H23NO2S/c1-13-3-5-14(6-4-13)19-15-7-10-17(11-8-15)16(18)9-12-20-2/h3-6,15H,7-12H2,1-2H3
• InChIKey: CNDBPLKAPGEYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 4-(4-methylphenoxy)-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6408396
• LogD (pH = 7.4): 2.6408398
• Log P: 2.6408398
• 摩尔折射率: 84.3659 cm^3
• 极化性: 32.88165 Å^3
• 极化表面积: 29.54 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: 3.24
• LOG S: -4.11
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5