4-(6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrazine-2-carbonyl)morpholine

• ChemBase编号: 579288
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(nc(N2CCC(Cc3n(cnn3)C)CC2)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCC(CC1)Cc1nncn1C)N1CCOCC1
• InChI: InChI=1S/C18H25N7O2/c1-23-13-20-22-16(23)10-14-2-4-24(5-3-14)17-12-19-11-15(21-17)18(26)25-6-8-27-9-7-25/h11-14H,2-10H2,1H3
• InChIKey: MTLFQVIHOXCKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(6-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrazine-2-carbonyl)morpholine
• 别名: 4-[(6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrazin-2-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.56907505
• LogD (pH = 7.4): -0.56814444
• Log P: -0.5681326
• 摩尔折射率: 102.9403 cm^3
• 极化性: 37.454563 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: 6
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.48
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4