2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methoxybutan-2-yl)benzamide

• ChemBase编号: 581236
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: c1(C(=O)NC(COC)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COCC(NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)CC
• InChI: InChI=1S/C22H32N2O5/c1-4-16(14-27-2)23-21(25)19-13-18(28-3)7-8-20(19)29-17-9-11-24(12-10-17)22(26)15-5-6-15/h7-8,13,15-17H,4-6,9-12,14H2,1-3H3,(H,23,25)
• InChIKey: JPUHWADROBUFHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.803802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.657838
• LogD (pH = 7.4): 1.6578381
• Log P: 1.6578382
• 摩尔折射率: 110.0673 cm^3
• 极化性: 42.612682 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 0.93
• LOG S: -3.83
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6