4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide

• ChemBase编号: 589365
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(C(=O)N[C@H](c2ccccc2)C)CC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)C(=O)N[C@H](c1ccccc1)C)C
• InChI: InChI=1S/C19H28N6O/c1-15(16-7-5-4-6-8-16)20-19(26)24-11-9-18(10-12-24)25-14-17(21-22-25)13-23(2)3/h4-8,14-15,18H,9-13H2,1-3H3,(H,20,26)/t15-/m0/s1
• InChIKey: ISKIRGPMUIVNKC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
• IUPAC传统名: 4-{4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
• 别名: 4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.793731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.059712637
• LogD (pH = 7.4): 1.2150491
• Log P: 1.3279778
• 摩尔折射率: 113.666 cm^3
• 极化性: 39.24675 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.38
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5