2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase编号: 376368
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC(C(=O)O)Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(C(=O)O)Cc1nc[nH]c1
• InChI: InChI=1S/C17H24N4O4/c22-15(20-14(17(24)25)8-13-9-18-10-19-13)11-4-6-21(7-5-11)16(23)12-2-1-3-12/h9-12,14H,1-8H2,(H,18,19)(H,20,22)(H,24,25)
• InChIKey: OHGHVTVUJUBBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC传统名: 2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(1H-imidazol-4-yl)propanoic acid
• 别名: N-{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}histidine

理论计算性质

JChem

• Acid pKa: 3.5377538
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5651551
• LogD (pH = 7.4): -2.4208395
• Log P: -1.5339576
• 摩尔折射率: 88.9348 cm^3
• 极化性: 34.49872 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.48
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 6