2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase编号: 456466
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCCOC(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCCOC(C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H34N2O5/c1-16(2)29-14-4-11-24-22(26)20-15-19(28-3)7-8-21(20)30-18-9-12-25(13-10-18)23(27)17-5-6-17/h7-8,15-18H,4-6,9-14H2,1-3H3,(H,24,26)
• InChIKey: DBOOWQIYUQJSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(3-isopropoxypropyl)-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(3-isopropoxypropyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.727445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5520833
• LogD (pH = 7.4): 1.5520834
• Log P: 1.5520835
• 摩尔折射率: 115.1573 cm^3
• 极化性: 44.448406 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.94
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8