3,5-dimethyl-2-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 695369
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H24N2OS/c1-12-6-7-16-15(9-12)13(2)17(19-16)18(21)20-8-4-5-14(10-20)11-22-3/h6-7,9,14,19H,4-5,8,10-11H2,1-3H3
• InChIKey: OFVDTYMSLVLDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-indole
• 别名: 3,5-dimethyl-2-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 13.748325
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7754397
• LogD (pH = 7.4): 3.7754397
• Log P: 3.7754397
• 摩尔折射率: 95.0993 cm^3
• 极化性: 37.144974 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.44
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3