4-(2-methoxyphenoxy)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 446252
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1(ncc(c1)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1)C(C)C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1cnn(c1)C(C)C)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-15(2)23-14-16(12-21-23)13-22-10-8-20(9-11-22,19(24)25)27-18-7-5-4-6-17(18)26-3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,24,25)
• InChIKey: VVENZOKMCFBROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-isopropylpyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9139917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4124387
• LogD (pH = 7.4): -0.5278531
• Log P: -0.4132248
• 摩尔折射率: 113.2433 cm^3
• 极化性: 39.583397 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.75
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7