1-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 511430
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(cnc1)C)CN1CCC(N2CCC(C(=O)O)CC2)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cncn1C
• InChI: InChI=1S/C16H26N4O2/c1-18-12-17-10-15(18)11-19-6-4-14(5-7-19)20-8-2-13(3-9-20)16(21)22/h10,12-14H,2-9,11H2,1H3,(H,21,22)
• InChIKey: JIQZBQNWOPYCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• 别名: 1'-[(1-methyl-1H-imidazol-5-yl)methyl]-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Log P: -2.7021844
• 摩尔折射率: 86.1627 cm^3
• 极化性: 33.114616 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.9884775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.493995
• LogD (pH = 7.4): -2.741243

Provided by Chembridge

• Log P: -0.09
• LOG S: -3.43
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1