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

• ChemBase编号: 381105
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)c2c(ncnc2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cncnc1C)CN1CCOCC1
• InChI: InChI=1S/C19H27N7O2/c1-14-16(10-20-13-21-14)19(27)26-5-3-4-15(11-26)18-23-22-17(24(18)2)12-25-6-8-28-9-7-25/h10,13,15H,3-9,11-12H2,1-2H3
• InChIKey: DDEFFVAIEUMTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-[(4-methyl-5-{1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-3-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): -1.0978315
• LogD (pH = 7.4): -1.032313
• Log P: -1.0314105
• 摩尔折射率: 107.2804 cm^3
• 极化性: 39.654808 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: -1.22
• LOG S: -2.28
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4