(3S,5R)-1-(4-methyl-1H-imidazole-5-carbonyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 482419
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(C(=O)N2C[C@H](C(=O)N3CCN(CC3)C)C[C@@H](C2)C(=O)O)c(nc[nH]1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C17H25N5O4/c1-11-14(19-10-18-11)16(24)22-8-12(7-13(9-22)17(25)26)15(23)21-5-3-20(2)4-6-21/h10,12-13H,3-9H2,1-2H3,(H,18,19)(H,25,26)/t12-,13+/m1/s1
• InChIKey: KODHHWYWYQJWCG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(4-methyl-1H-imidazole-5-carbonyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(5-methyl-3H-imidazole-4-carbonyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6989253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3467116
• LogD (pH = 7.4): -4.6846857
• Log P: -4.2846828
• 摩尔折射率: 94.3331 cm^3
• 极化性: 35.75778 Å^3
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.08
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 3