4-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 379588
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2nc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H30N6O/c1-16-5-3-7-18(21-16)14-26-8-4-6-17(13-26)20-23-22-19(24(20)2)15-25-9-11-27-12-10-25/h3,5,7,17H,4,6,8-15H2,1-2H3
• InChIKey: NSPYJCRWNHJWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(4-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-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): -1.8912792
• LogD (pH = 7.4): -0.10624458
• Log P: 0.39930373
• 摩尔折射率: 107.6079 cm^3
• 极化性: 40.947025 Å^3
• 极化表面积: 59.31 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: 0.67
• LOG S: -0.17
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5