N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 595639
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(=O)CC1N(C(C)C)CCNC1=O)C(C)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C(C)C)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-12(2)19(20-23-15-7-6-14(5)10-16(15)24-20)25-18(27)11-17-21(28)22-8-9-26(17)13(3)4/h6-7,10,12-13,17,19H,8-9,11H2,1-5H3,(H,22,28)(H,23,24)(H,25,27)
• InChIKey: BIXZSFOLKUYJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.650398
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4184427
• LogD (pH = 7.4): 1.9410951
• Log P: 2.0840087
• 摩尔折射率: 108.619 cm^3
• 极化性: 43.559452 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.65
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6