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

• ChemBase编号: 860574
• 分子式: C22H21FN2O2S
• 平均质量: 396.4777432
• 单一同位素质量: 396.13077714
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C22H21FN2O2S/c1-28-18-7-4-14(5-8-18)21(26)15-3-2-10-25(13-15)22(27)20-12-16-11-17(23)6-9-19(16)24-20/h4-9,11-12,15,24H,2-3,10,13H2,1H3
• InChIKey: DJGGCVILZMBSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-fluoro-2-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1H-indole
• 别名: {1-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 12.400718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0441775
• LogD (pH = 7.4): 4.0441737
• Log P: 4.0441775
• 摩尔折射率: 110.9141 cm^3
• 极化性: 42.869736 Å^3
• 极化表面积: 53.17 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: 1
• Log P: 4.24
• LOG S: -6.43
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3