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

• ChemBase编号: 637938
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NC(C(=O)O)Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(C(=O)O)Cc1nc[nH]c1
• InChI: InChI=1S/C18H26N4O4/c23-16(21-15(18(25)26)9-14-10-19-11-20-14)12-5-7-22(8-6-12)17(24)13-3-1-2-4-13/h10-13,15H,1-9H2,(H,19,20)(H,21,23)(H,25,26)
• InChIKey: USGCLMSTELTFFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5377827
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1205868
• LogD (pH = 7.4): -1.9762709
• Log P: -1.0893899
• 摩尔折射率: 93.5358 cm^3
• 极化性: 36.326714 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: -0.1
• LOG S: -3.07
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 6