N-(2,2-dimethyloxan-4-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 538774
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(=O)(NC1CC(OCC1)(C)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H33N3O3/c1-25(2)17-20(12-16-30-25)27-24(29)19-6-8-22(9-7-19)31-23-10-14-28(15-11-23)18-21-5-3-4-13-26-21/h3-9,13,20,23H,10-12,14-18H2,1-2H3,(H,27,29)
• InChIKey: YWAVZMYEUHMVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.1542845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5009649
• LogD (pH = 7.4): 1.9660991
• Log P: 2.1633074
• 摩尔折射率: 121.4134 cm^3
• 极化性: 47.229317 Å^3
• 极化表面积: 63.69 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: 2.08
• LOG S: -5.0
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6