2-methoxy-5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 468320
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(CCn2nccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N3O3/c1-25-18-4-3-16(13-17(18)19(23)24)14-21-10-5-15(6-11-21)7-12-22-9-2-8-20-22/h2-4,8-9,13,15H,5-7,10-12,14H2,1H3,(H,23,24)
• InChIKey: WDIPLDMPGFZPNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.232088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25104818
• LogD (pH = 7.4): -0.26919764
• Log P: -0.2502766
• 摩尔折射率: 108.2405 cm^3
• 极化性: 37.024937 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7