(2S)-2-amino-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 463117
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C21H25N5O2/c1-14-2-3-15-10-16(4-5-19(15)25-14)21(28)6-8-26(9-7-21)20(27)18(22)11-17-12-23-13-24-17/h2-5,10,12-13,18,28H,6-9,11,22H2,1H3,(H,23,24)/t18-/m0/s1
• InChIKey: CNQZGCOLLZQYAO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: 1-L-histidyl-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.036914
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.942369
• LogD (pH = 7.4): -0.69516224
• Log P: -0.11529578
• 摩尔折射率: 105.8482 cm^3
• 极化性: 42.465015 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.34
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 4