4-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxobutanamide

• ChemBase编号: 347431
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCC(=O)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O3/c1-24-14-11-19(12-15-24)25-13-3-4-18(16-25)23-22(27)10-9-21(26)17-5-7-20(28-2)8-6-17/h5-8,18-19H,3-4,9-16H2,1-2H3,(H,23,27)
• InChIKey: RFKBLAHZQFLVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxobutanamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxobutanamide
• 别名: 4-(4-methoxyphenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.99318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1928735
• LogD (pH = 7.4): -0.70314544
• Log P: 1.1258335
• 摩尔折射率: 111.2176 cm^3
• 极化性: 43.324345 Å^3
• 极化表面积: 61.88 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: 1.87
• LOG S: -1.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6