N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 667670
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c([nH]c2c1cc(cc2)C)CNC(=O)CC1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)6-8-25-9-7-21-20(27)17(25)11-19(26)22-12-18-23-15-5-4-14(3)10-16(15)24-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,21,27)(H,22,26)(H,23,24)
• InChIKey: JTAQMLLBAPBVFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.741017
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.69535726
• LogD (pH = 7.4): 1.1284739
• Log P: 1.4652843
• 摩尔折射率: 104.3843 cm^3
• 极化性: 41.716988 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7