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

• ChemBase编号: 367517
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(CC1)CCC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H36N4O3/c1-4-10-26-11-7-19(8-12-26)25-22(28)15-20-23(29)24-9-13-27(20)16-18-5-6-21(30-3)17(2)14-18/h5-6,14,19-20H,4,7-13,15-16H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: ZKBKBABRMMXHAN-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-propylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-propylpiperidin-4-yl)acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.014536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8351393
• LogD (pH = 7.4): -0.52983016
• Log P: 1.2434068
• 摩尔折射率: 118.9115 cm^3
• 极化性: 46.244957 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: 2.43
• LOG S: -1.43
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5