2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 859878
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C1(CC(=O)N(Cc2nc3c([nH]2)c(ccc3)C)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nc2c([nH]1)c(C)ccc2)C)C1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-14-6-5-9-16-20(14)24-18(23-16)13-25(2)19(27)12-17-21(28)22-10-11-26(17)15-7-3-4-8-15/h5-6,9,15,17H,3-4,7-8,10-13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: DTNCWCCLFNVBFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.851878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8666005
• LogD (pH = 7.4): 1.0475364
• Log P: 1.4327441
• 摩尔折射率: 107.272 cm^3
• 极化性: 42.830692 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -1.97
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5