2-[(1-acetylpiperidin-4-yl)oxy]-N-{[1-(dimethylamino)cyclohexyl]methyl}-5-methoxybenzamide

• ChemBase编号: 405156
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(C(=O)NCC2(N(C)C)CCCCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1(CCCCC1)N(C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H37N3O4/c1-18(28)27-14-10-19(11-15-27)31-22-9-8-20(30-4)16-21(22)23(29)25-17-24(26(2)3)12-6-5-7-13-24/h8-9,16,19H,5-7,10-15,17H2,1-4H3,(H,25,29)
• InChIKey: ITFQFXZPPYEIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-{[1-(dimethylamino)cyclohexyl]methyl}-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-{[1-(dimethylamino)cyclohexyl]methyl}-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-{[1-(dimethylamino)cyclohexyl]methyl}-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.703069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6501745
• LogD (pH = 7.4): -0.34332708
• Log P: 1.7276039
• 摩尔折射率: 121.6047 cm^3
• 极化性: 47.105 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.02
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5