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

• ChemBase编号: 516440
• 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)c2ccncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccncc1)CN1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-17(14-24-9-11-27-12-10-24)21-22-18(23)16-3-2-8-25(13-16)19(26)15-4-6-20-7-5-15/h4-7,16H,2-3,8-14H2,1H3
• InChIKey: WDMYYFGHJPZCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(pyridine-4-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(pyridine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-{[5-(1-isonicotinoylpiperidin-3-yl)-4-methyl-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): -0.5262054
• LogD (pH = 7.4): -0.45788115
• Log P: -0.45694268
• 摩尔折射率: 103.8677 cm^3
• 极化性: 38.75538 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: -0.93
• LOG S: -2.42
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4