3,5-dimethoxy-2-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 538049
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CCC(Cn2nccc2)CC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N3O4/c1-25-15-10-16(19(23)24)17(18(11-15)26-2)13-21-8-4-14(5-9-21)12-22-7-3-6-20-22/h3,6-7,10-11,14H,4-5,8-9,12-13H2,1-2H3,(H,23,24)
• InChIKey: ZVQUDNHEJGZQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 3,5-dimethoxy-2-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8548646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7748964
• LogD (pH = 7.4): -0.80941576
• Log P: -0.7753543
• 摩尔折射率: 110.0257 cm^3
• 极化性: 37.717804 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: 2.27
• LOG S: -3.76
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7