N-(4-methoxy-2-methylphenyl)-3-{1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 439633
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C23H33N3O4/c1-17-14-19(30-2)9-10-20(17)24-21(27)11-8-18-6-5-13-25(15-18)23(29)16-26-12-4-3-7-22(26)28/h9-10,14,18H,3-8,11-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: LNUJKEUQUNXDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(2-oxo-1-piperidinyl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.98817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7813147
• LogD (pH = 7.4): 1.7813148
• Log P: 1.7813148
• 摩尔折射率: 116.7185 cm^3
• 极化性: 44.408894 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.71
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6