4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[2-(oxan-2-yl)ethyl]benzamide

• ChemBase编号: 856769
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CCC2OCCCC2)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)N(CCC1CCCCO1)C
• InChI: InChI=1S/C24H34N2O4/c1-25(14-11-20-4-2-3-17-29-20)23(27)18-7-9-21(10-8-18)30-22-12-15-26(16-13-22)24(28)19-5-6-19/h7-10,19-20,22H,2-6,11-17H2,1H3
• InChIKey: QAIYPLWOXXWWRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0701807
• LogD (pH = 7.4): 2.0701811
• Log P: 2.0701811
• 摩尔折射率: 116.2356 cm^3
• 极化性: 44.866306 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.3
• LOG S: -4.19
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7