3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)benzamide

• ChemBase编号: 314604
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C(=O)(NC1CC(OCC1)(C)C)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H36N2O3/c1-24(2)17-19(12-15-28-24)25-23(27)18-6-5-9-22(16-18)29-21-10-13-26(14-11-21)20-7-3-4-8-20/h5-6,9,16,19-21H,3-4,7-8,10-15,17H2,1-2H3,(H,25,27)
• InChIKey: PMJHRLODIYYHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2,2-dimethyloxan-4-yl)benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.693565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45306045
• LogD (pH = 7.4): 0.83911985
• Log P: 2.9297366
• 摩尔折射率: 115.8931 cm^3
• 极化性: 45.174057 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.0
• LOG S: -5.36
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5