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

• ChemBase编号: 403739
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: C(=O)(NC1CC(OCC1)(C)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H36N2O3/c1-27(2)20-23(15-19-31-27)28-26(30)22-8-10-24(11-9-22)32-25-13-17-29(18-14-25)16-12-21-6-4-3-5-7-21/h3-11,23,25H,12-20H2,1-2H3,(H,28,30)
• InChIKey: MONCKBOHKBQXBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.154285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47414422
• LogD (pH = 7.4): 2.133821
• Log P: 3.588169
• 摩尔折射率: 128.8475 cm^3
• 极化性: 49.90166 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.02
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7