3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 742473
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1cc(CN2CCC(CC2)OCc2ncccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H22N2O3/c22-19(23)16-5-3-4-15(12-16)13-21-10-7-18(8-11-21)24-14-17-6-1-2-9-20-17/h1-6,9,12,18H,7-8,10-11,13-14H2,(H,22,23)
• InChIKey: UXFOYYUPZOKSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzoic acid
• 别名: 3-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2921128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6134273
• LogD (pH = 7.4): -0.6241537
• Log P: -0.6072964
• 摩尔折射率: 92.2659 cm^3
• 极化性: 35.718895 Å^3
• 极化表面积: 62.66 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: 2.17
• LOG S: -2.13
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6