1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 687566
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C23H27N3O3/c1-3-26-17(2)20(15-24-26)16-25-12-10-23(11-13-25,22(27)28)29-21-9-8-18-6-4-5-7-19(18)14-21/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,27,28)
• InChIKey: CKUVHUDZFUDLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.268785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5176085
• LogD (pH = 7.4): 0.46124807
• Log P: 0.51729304
• 摩尔折射率: 123.9612 cm^3
• 极化性: 44.471493 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: 3.58
• LOG S: -7.2
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6