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

• ChemBase编号: 855623
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nc(cn1CC1CCN(C(=O)N[C@H](c2ccccc2)CC)CC1)CN
• Canonical SMILES: CC[C@@H](c1ccccc1)NC(=O)N1CCC(CC1)Cn1nnc(c1)CN
• InChI: InChI=1S/C19H28N6O/c1-2-18(16-6-4-3-5-7-16)21-19(26)24-10-8-15(9-11-24)13-25-14-17(12-20)22-23-25/h3-7,14-15,18H,2,8-13,20H2,1H3,(H,21,26)/t18-/m0/s1
• InChIKey: RXODOEUPSYNUPV-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0700655
• LogD (pH = 7.4): 0.59501743
• Log P: 1.4954727
• 摩尔折射率: 112.9387 cm^3
• 极化性: 39.167355 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.54
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6