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

• ChemBase编号: 722640
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnc1C1CCN(Cc2nccc(c2)OC)CC1)CN1CCOCC1)C
• Canonical SMILES: COc1ccnc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H30N6O2/c1-24-19(15-26-9-11-28-12-10-26)22-23-20(24)16-4-7-25(8-5-16)14-17-13-18(27-2)3-6-21-17/h3,6,13,16H,4-5,7-12,14-15H2,1-2H3
• InChIKey: AGVYSNXZBWQWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(4-methoxypyridin-2-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(4-methoxypyridin-2-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(5-{1-[(4-methoxypyridin-2-yl)methyl]piperidin-4-yl}-4-methyl-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): -1.6698972
• LogD (pH = 7.4): -0.20943902
• Log P: -0.045645162
• 摩尔折射率: 109.6336 cm^3
• 极化性: 41.70666 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.33
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 6