N-[(1R)-1-phenylethyl]-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 570144
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)N[C@@H](c2ccccc2)C)CC1
• Canonical SMILES: C[C@H](c1ccccc1)NC(=O)N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-16(17-6-3-2-4-7-17)23-21(28)26-12-9-19(10-13-26)27-15-20(24-25-27)18-8-5-11-22-14-18/h2-8,11,14-16,19H,9-10,12-13H2,1H3,(H,23,28)/t16-/m1/s1
• InChIKey: UZLSBJGLZOLBCP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-phenylethyl]-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[(1R)-1-phenylethyl]-4-[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-[(1R)-1-phenylethyl]-4-(4-pyridin-3-yl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.922935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.10614
• LogD (pH = 7.4): 2.1203277
• Log P: 2.1205125
• 摩尔折射率: 118.2528 cm^3
• 极化性: 42.261723 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4