3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(oxan-4-yl)ethyl]benzamide

• ChemBase编号: 858213
• 分子式: C25H40N2O3
• 平均质量: 416.5967
• 单一同位素质量: 416.30389315
• SMILES: C(=O)(c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)N(CCC1CCOCC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)N(CCC1CCOCC1)C
• InChI: InChI=1S/C25H40N2O3/c1-25(2,3)19-27-14-9-22(10-15-27)30-23-7-5-6-21(18-23)24(28)26(4)13-8-20-11-16-29-17-12-20/h5-7,18,20,22H,8-17,19H2,1-4H3
• InChIKey: QWQADOCHABRECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(oxan-4-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(oxan-4-yl)ethyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24899395
• LogD (pH = 7.4): 1.718096
• Log P: 3.5510788
• 摩尔折射率: 122.9579 cm^3
• 极化性: 47.74619 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8