1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 580917
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)[C@H]2Nc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)[C@@H]1Cc2c(N1)cccc2)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-13-11-20-23(12-13)19(18(25)26)6-8-22(9-7-19)17(24)16-10-14-4-2-3-5-15(14)21-16/h2-5,11-12,16,21H,6-10H2,1H3,(H,25,26)/t16-/m0/s1
• InChIKey: QNXOXGIOPLEQMT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2S)-2,3-dihydro-1H-indol-2-ylcarbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7373643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5038378
• LogD (pH = 7.4): -2.0227473
• Log P: 1.1541657
• 摩尔折射率: 108.5969 cm^3
• 极化性: 36.503036 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3