1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 757899
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H21FN4O2/c1-13-15-10-14(20)2-3-16(15)22-17(13)11-23-7-4-19(5-8-23,18(25)26)24-9-6-21-12-24/h2-3,6,9-10,12,22H,4-5,7-8,11H2,1H3,(H,25,26)
• InChIKey: IYEGVMMGXREEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3977888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88108987
• LogD (pH = 7.4): -0.32414332
• Log P: -0.3443631
• 摩尔折射率: 96.3192 cm^3
• 极化性: 37.555996 Å^3
• 极化表面积: 74.15 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.62
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4