2-(2-methoxy-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 465585
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cc(c(OCC(=O)N)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-25-19-12-15(8-9-18(19)26-14-20(21)24)13-23-11-5-3-7-17(23)16-6-2-4-10-22-16/h2,4,6,8-10,12,17H,3,5,7,11,13-14H2,1H3,(H2,21,24)
• InChIKey: WXTLBXJUAZATLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-methoxy-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-{2-methoxy-4-[(2-pyridin-2-ylpiperidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.160987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30260086
• LogD (pH = 7.4): 1.7398773
• Log P: 1.9209358
• 摩尔折射率: 99.2547 cm^3
• 极化性: 38.95022 Å^3
• 极化表面积: 77.68 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: 1.06
• LOG S: -1.4
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 7