N-{[(3S,4S)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-3-phenylpropanamide

• ChemBase编号: 590459
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C[C@H]([C@H](CNC(=O)CCc2ccccc2)CC1)O)Cc1ncc[nH]1
• Canonical SMILES: O=C(CCc1ccccc1)NC[C@@H]1CCN(C[C@H]1O)Cc1ncc[nH]1
• InChI: InChI=1S/C19H26N4O2/c24-17-13-23(14-18-20-9-10-21-18)11-8-16(17)12-22-19(25)7-6-15-4-2-1-3-5-15/h1-5,9-10,16-17,24H,6-8,11-14H2,(H,20,21)(H,22,25)/t16-,17+/m0/s1
• InChIKey: IPZWLZZSQGQHDZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-3-phenylpropanamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-3-phenylpropanamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.612938
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.592437
• LogD (pH = 7.4): 0.50443804
• Log P: 0.6055258
• 摩尔折射率: 97.1117 cm^3
• 极化性: 37.775677 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.13
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7