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

• ChemBase编号: 636847
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1(ncc(c1)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1)C(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cnn(c1)C(C)C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-17(2)26-16-18(14-24-26)15-25-11-9-23(10-12-25,22(27)28)29-21-8-7-19-5-3-4-6-20(19)13-21/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H,27,28)
• InChIKey: ONNJHQAIHKACGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yloxy)-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-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2056935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7373331
• LogD (pH = 7.4): 0.6356263
• Log P: 0.7352132
• 摩尔折射率: 123.2303 cm^3
• 极化性: 44.5512 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -7.09
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6