2-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 841522
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1c(CN(Cc2ccncc2)CC2OCCC2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C19H22N2O3/c22-19(23)18-6-2-1-4-16(18)13-21(14-17-5-3-11-24-17)12-15-7-9-20-10-8-15/h1-2,4,6-10,17H,3,5,11-14H2,(H,22,23)
• InChIKey: JJPDLFOOBQVSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-{[(pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.078748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2273185
• LogD (pH = 7.4): -0.28055042
• Log P: -0.225386
• 摩尔折射率: 92.5673 cm^3
• 极化性: 35.719498 Å^3
• 极化表面积: 62.66 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: 2.15
• LOG S: -2.12
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7