1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 599573
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)n1ccnc1C
• InChI: InChI=1S/C18H27N5O2/c1-13-19-7-10-23(13)18(16(24)25)5-8-22(9-6-18)12-14-11-15(21-20-14)17(2,3)4/h7,10-11H,5-6,8-9,12H2,1-4H3,(H,20,21)(H,24,25)
• InChIKey: QVGNZCHWZCNTPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0881312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3683894
• LogD (pH = 7.4): -0.39479136
• Log P: -0.40202504
• 摩尔折射率: 96.2469 cm^3
• 极化性: 36.806557 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.98
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5