2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 375696
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)C(C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C24H38N4O3/c1-17(2)27-10-7-19(8-11-27)15-26-23(29)14-21-24(30)25-9-12-28(21)16-20-5-6-22(31-4)18(3)13-20/h5-6,13,17,19,21H,7-12,14-16H2,1-4H3,(H,25,30)(H,26,29)
• InChIKey: YDBJUXMBHTVXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-[(1-isopropylpiperidin-4-yl)methyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1-isopropyl-4-piperidinyl)methyl]-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.097772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6882794
• LogD (pH = 7.4): -0.69049877
• Log P: 1.5980601
• 摩尔折射率: 123.6243 cm^3
• 极化性: 48.08588 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -1.65
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6