(2R)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-phenylbutan-1-one

• ChemBase编号: 587259
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N1CCC(Cc2n(cnn2)C)CC1)[C@@H](c1ccccc1)CC
• Canonical SMILES: CC[C@@H](C(=O)N1CCC(CC1)Cc1nncn1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-3-17(16-7-5-4-6-8-16)19(24)23-11-9-15(10-12-23)13-18-21-20-14-22(18)2/h4-8,14-15,17H,3,9-13H2,1-2H3/t17-/m1/s1
• InChIKey: HBMAIYCVZVXZAO-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-phenylbutan-1-one
• IUPAC传统名: (2R)-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-phenylbutan-1-one
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(2R)-2-phenylbutanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9641395
• LogD (pH = 7.4): 1.9650694
• Log P: 1.9650813
• 摩尔折射率: 97.0364 cm^3
• 极化性: 36.43232 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5