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

• ChemBase编号: 596635
• 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(CCC2CCOCC2)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C24H34N2O4/c1-25(13-8-18-11-16-29-17-12-18)23(27)19-4-6-21(7-5-19)30-22-9-14-26(15-10-22)24(28)20-2-3-20/h4-7,18,20,22H,2-3,8-17H2,1H3
• InChIKey: MVPGWTJRKYYCAC-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-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[2-(oxan-4-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-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): 1.935465
• LogD (pH = 7.4): 1.9354655
• Log P: 1.9354655
• 摩尔折射率: 116.486 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: 0.62
• LOG S: -3.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7