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

• ChemBase编号: 778837
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2cnccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N6O2/c1-24-18(15-25-9-11-28-12-10-25)22-23-20(24)17-4-7-26(8-5-17)19(27)13-16-3-2-6-21-14-16/h2-3,6,14,17H,4-5,7-13,15H2,1H3
• InChIKey: AKSWIVVJZQEBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 4-({4-methyl-5-[1-(pyridin-3-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7802874
• LogD (pH = 7.4): -0.63473636
• Log P: -0.63268477
• 摩尔折射率: 108.0731 cm^3
• 极化性: 40.801018 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -1.83
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5