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

• ChemBase编号: 482873
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)Nc1c(OCc2ncccc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)Nc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C20H22N6O2/c27-20(26-11-8-15(9-12-26)19-22-14-23-25-19)24-17-6-1-2-7-18(17)28-13-16-5-3-4-10-21-16/h1-7,10,14-15H,8-9,11-13H2,(H,24,27)(H,22,23,25)
• InChIKey: ROYIOZMHCKRCFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.884853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0610679
• LogD (pH = 7.4): 1.0677967
• Log P: 1.0692093
• 摩尔折射率: 107.1957 cm^3
• 极化性: 39.734463 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.09
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5