4-({4-methyl-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 704779
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nccnc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H25N7O2/c1-23-16(13-24-8-10-27-11-9-24)21-22-17(23)14-2-6-25(7-3-14)18(26)15-12-19-4-5-20-15/h4-5,12,14H,2-3,6-11,13H2,1H3
• InChIKey: KMNVWKPNYSSXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(pyrazin-2-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5112411
• LogD (pH = 7.4): -1.445577
• Log P: -1.4446722
• 摩尔折射率: 101.4928 cm^3
• 极化性: 37.89777 Å^3
• 极化表面积: 89.27 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: 7
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.12
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4