1-{4-[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 363107
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(n(nc1C1CCOCC1)c1cnccc1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nc(nn1c1cccnc1)C1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-14(25)23-9-4-16(5-10-23)19-21-18(15-6-11-26-12-7-15)22-24(19)17-3-2-8-20-13-17/h2-3,8,13,15-16H,4-7,9-12H2,1H3
• InChIKey: SVHGEBPVCNKHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(oxan-4-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 3-[5-(1-acetylpiperidin-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7690521
• LogD (pH = 7.4): 0.8512995
• Log P: 0.85248244
• 摩尔折射率: 99.2502 cm^3
• 极化性: 38.096256 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.22
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3