4-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperazine-2-carboxylic acid

• ChemBase编号: 744475
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C(=O)O)NCC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C17H23N5O4/c1-21-14-4-3-11(9-12(14)20-17(21)19-6-8-26-2)15(23)22-7-5-18-13(10-22)16(24)25/h3-4,9,13,18H,5-8,10H2,1-2H3,(H,19,20)(H,24,25)
• InChIKey: BYSSIGSOOUXFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carbonyl}piperazine-2-carboxylic acid
• 别名: 4-({2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazol-5-yl}carbonyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2678608
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.9521635
• LogD (pH = 7.4): -2.5178158
• Log P: -2.473041
• 摩尔折射率: 96.0329 cm^3
• 极化性: 37.14555 Å^3
• 极化表面积: 108.72 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: 6
• 质子供体: 3
• Log P: -1.12
• LOG S: -4.26
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6