3-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 846068
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H30N2O3S/c1-27-19-7-4-17(5-8-19)15-21(25)23-10-2-3-18(16-23)6-9-20(24)22-11-13-26-14-12-22/h4-5,7-8,18H,2-3,6,9-16H2,1H3
• InChIKey: SHIZZNTVKZBPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[4-(methylthio)phenyl]acetyl}-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): 2.085764
• LogD (pH = 7.4): 2.0857644
• Log P: 2.0857644
• 摩尔折射率: 109.9112 cm^3
• 极化性: 42.64553 Å^3
• 极化表面积: 49.85 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: 3.29
• LOG S: -2.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5