5-fluoro-1,3-dimethyl-2-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 401304
• 分子式: C18H23FN2OS
• 平均质量: 334.4514232
• 单一同位素质量: 334.15151259
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H23FN2OS/c1-12-15-10-14(19)4-5-16(15)20(2)17(12)18(22)21-8-6-13(7-9-21)11-23-3/h4-5,10,13H,6-9,11H2,1-3H3
• InChIKey: GHQVQTAGZHSHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-2-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-fluoro-1,3-dimethyl-2-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}indole
• 别名: 5-fluoro-1,3-dimethyl-2-({4-[(methylthio)methyl]piperidin-1-yl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5868397
• LogD (pH = 7.4): 3.5868397
• Log P: 3.5868397
• 摩尔折射率: 95.27 cm^3
• 极化性: 36.765186 Å^3
• 极化表面积: 25.24 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: 0
• Log P: 2.37
• LOG S: -3.66
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3