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

• ChemBase编号: 630559
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)c2ncccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccn1)CN1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-17(14-24-9-11-27-12-10-24)21-22-18(23)15-5-4-8-25(13-15)19(26)16-6-2-3-7-20-16/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: PSZFCPDWMUTQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(pyridin-2-ylcarbonyl)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): -0.13750674
• LogD (pH = 7.4): -0.071994826
• Log P: -0.071092345
• 摩尔折射率: 103.4957 cm^3
• 极化性: 38.760853 Å^3
• 极化表面积: 76.38 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: -0.55
• LOG S: -2.74
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4