1-(1,4-dithiepan-6-yl)-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 742210
• 分子式: C18H25NOS3
• 平均质量: 367.5922
• 单一同位素质量: 367.10982743
• SMILES: N1(CC(C(=O)c2ccc(SC)cc2)CCC1)C1CSCCSC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C18H25NOS3/c1-21-17-6-4-14(5-7-17)18(20)15-3-2-8-19(11-15)16-12-22-9-10-23-13-16/h4-7,15-16H,2-3,8-13H2,1H3
• InChIKey: QZZVBNCYAJUNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: [1-(1,4-dithiepan-6-yl)-3-piperidinyl][4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.49544
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8935968
• LogD (pH = 7.4): 2.64759
• Log P: 3.7552533
• 摩尔折射率: 107.1514 cm^3
• 极化性: 41.722885 Å^3
• 极化表面积: 20.31 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: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.29
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3