methyl 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 838478
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1cc(CN2CCC(CC2)c2ccncc2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-23-19(22)18-4-2-3-15(13-18)14-21-11-7-17(8-12-21)16-5-9-20-10-6-16/h2-6,9-10,13,17H,7-8,11-12,14H2,1H3
• InChIKey: AVVKKOYGQKHYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.044009607
• LogD (pH = 7.4): 1.9253843
• Log P: 2.9716363
• 摩尔折射率: 91.2547 cm^3
• 极化性: 35.21121 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.14
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5