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

• ChemBase编号: 404282
• 分子式: C24H36N2O5
• 平均质量: 432.55304
• 单一同位素质量: 432.26242226
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)N(CCC2OCCCC2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C24H36N2O5/c1-25(14-10-20-5-3-4-17-30-20)24(28)19-6-8-21(9-7-19)31-22-11-15-26(16-12-22)23(27)13-18-29-2/h6-9,20,22H,3-5,10-18H2,1-2H3
• InChIKey: MSPJEMSXVFBPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(oxan-2-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(oxan-2-yl)ethyl]benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3532758
• LogD (pH = 7.4): 1.353276
• Log P: 1.353276
• 摩尔折射率: 119.9892 cm^3
• 极化性: 46.298656 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.47
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8