7-fluoro-3-methyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 587042
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H24FN3OS/c1-13-15-3-2-4-16(20)18(15)21-17(13)19(24)23-7-5-14(6-8-23)22-9-11-25-12-10-22/h2-4,14,21H,5-12H2,1H3
• InChIKey: CRXYIBKHGUOQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 7-fluoro-3-methyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 7-fluoro-3-methyl-2-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 11.8332205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.66712946
• LogD (pH = 7.4): 1.0478657
• Log P: 2.3340895
• 摩尔折射率: 101.9626 cm^3
• 极化性: 39.494503 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2