3-(1H-imidazol-4-yl)-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}propanoic acid

• ChemBase编号: 739473
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(NC(C(=O)O)Cc1nc[nH]c1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(C(=O)O)Cc1nc[nH]c1
• InChI: InChI=1S/C19H24N4O3/c24-18(22-17(19(25)26)10-16-11-20-13-21-16)15-6-4-14(5-7-15)12-23-8-2-1-3-9-23/h4-7,11,13,17H,1-3,8-10,12H2,(H,20,21)(H,22,24)(H,25,26)
• InChIKey: LBGNBJYZPWNNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-yl)-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}propanoic acid
• IUPAC传统名: 3-(1H-imidazol-4-yl)-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}propanoic acid
• 别名: N-[4-(1-piperidinylmethyl)benzoyl]histidine

理论计算性质

JChem

• Acid pKa: 3.108273
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0444205
• LogD (pH = 7.4): -1.2940516
• Log P: -1.2842207
• 摩尔折射率: 98.2923 cm^3
• 极化性: 37.46522 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7