1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 352660
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c(cc([nH]1)CN1CC(C(=O)O)(CC=C)CCC1)C1CC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1[nH]nc(c1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H23N3O2/c1-2-6-16(15(20)21)7-3-8-19(11-16)10-13-9-14(18-17-13)12-4-5-12/h2,9,12H,1,3-8,10-11H2,(H,17,18)(H,20,21)
• InChIKey: SDOOVTJPHWSMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2787137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30952626
• LogD (pH = 7.4): -0.32740155
• Log P: -0.30858994
• 摩尔折射率: 82.1313 cm^3
• 极化性: 31.33579 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -5.31
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6