7-fluoro-3-methyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 823463
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C19H24FN3O/c1-12-6-3-4-9-23(12)14-10-22(11-14)19(24)17-13(2)15-7-5-8-16(20)18(15)21-17/h5,7-8,12,14,21H,3-4,6,9-11H2,1-2H3
• InChIKey: LSMJJPKNCZMRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 7-fluoro-3-methyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• 别名: 7-fluoro-3-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 11.828774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.76377535
• LogD (pH = 7.4): 2.5112333
• Log P: 3.1199524
• 摩尔折射率: 93.4325 cm^3
• 极化性: 36.431812 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: 1.84
• LOG S: -3.17
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2