3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 685388
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1c[nH]c2c1cccc2)F
• InChI: InChI=1S/C22H23FN2O2/c1-27-21-9-8-17(23)11-19(21)22(26)15-5-4-10-25(13-15)14-16-12-24-20-7-3-2-6-18(16)20/h2-3,6-9,11-12,15,24H,4-5,10,13-14H2,1H3
• InChIKey: TZIXTWFYPWIKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-indole
• 别名: (5-fluoro-2-methoxyphenyl)[1-(1H-indol-3-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.55474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2468717
• LogD (pH = 7.4): 3.0174782
• Log P: 3.9816923
• 摩尔折射率: 104.4118 cm^3
• 极化性: 41.03321 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.23
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4