1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 681359
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1c[nH]nc1C1CCCCC1)n1cncc1
• InChI: InChI=1S/C19H27N5O2/c25-18(26)19(24-11-8-20-14-24)6-9-23(10-7-19)13-16-12-21-22-17(16)15-4-2-1-3-5-15/h8,11-12,14-15H,1-7,9-10,13H2,(H,21,22)(H,25,26)
• InChIKey: YJTHIYCLIVPUSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0277176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.96647394
• LogD (pH = 7.4): -0.36960977
• Log P: -0.40127328
• 摩尔折射率: 99.5787 cm^3
• 极化性: 37.996216 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: 2.15
• LOG S: -5.71
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5