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

• ChemBase编号: 861873
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H25N5O2/c1-12(2)23-14-7-5-4-6-13(14)21-16(23)11-22-9-8-20-18(25)15(22)10-17(24)19-3/h4-7,12,15H,8-11H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: AXVGAUWGCVUWFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07001485
• LogD (pH = 7.4): 0.33339602
• Log P: 0.33800387
• 摩尔折射率: 94.985 cm^3
• 极化性: 38.031193 Å^3
• 极化表面积: 79.26 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: 1.11
• LOG S: -2.65
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5