3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 478880
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(SC)cc3)CCC2)CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N2O2S/c1-25-19-7-4-18(5-8-19)16-21-10-2-3-17(15-21)6-9-20(23)22-11-13-24-14-12-22/h4-5,7-8,17H,2-3,6,9-16H2,1H3
• InChIKey: BYHPKQYELAXROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[4-(methylthio)benzyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18053311
• LogD (pH = 7.4): 1.5577201
• Log P: 2.7490034
• 摩尔折射率: 105.5307 cm^3
• 极化性: 41.12001 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5