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

• ChemBase编号: 564614
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(n(nc1C)C)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-14-16(15(2)22(3)21-14)13-23-11-9-20(10-12-23,19(24)25)27-18-8-6-5-7-17(18)26-4/h5-8H,9-13H2,1-4H3,(H,24,25)
• InChIKey: HPYFRPQWHVHOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[(trimethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1350894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85708743
• LogD (pH = 7.4): -0.89448243
• Log P: -0.8571216
• 摩尔折射率: 113.8171 cm^3
• 极化性: 39.42808 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.79
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6