2-(2-chloro-6-methoxyphenyl)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 504988
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(C(N2CCC(Cn3nccc3)CC2)C(=O)O)c(Cl)cccc1OC
• Canonical SMILES: COc1cccc(c1C(N1CCC(CC1)Cn1cccn1)C(=O)O)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-25-15-5-2-4-14(19)16(15)17(18(23)24)21-10-6-13(7-11-21)12-22-9-3-8-20-22/h2-5,8-9,13,17H,6-7,10-12H2,1H3,(H,23,24)
• InChIKey: CAEQUQKXNYWYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxyphenyl)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-chloro-6-methoxyphenyl)[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
• 别名: (2-chloro-6-methoxyphenyl)[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.54
• 极化表面积: 67.59 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 0.89885193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.023605045
• LogD (pH = 7.4): -0.01660398
• Log P: 0.023541344
• 摩尔折射率: 106.941 cm^3
• 极化性: 37.1163 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6