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

• ChemBase编号: 377305
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCC2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-23-18(15-24-11-13-27-14-12-24)21-22-19(23)16-7-9-25(10-8-16)20(26)17-5-3-2-4-6-17/h16-17H,2-15H2,1H3
• InChIKey: FBQHADPPQKDBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-cyclohexanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-cyclohexanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-({5-[1-(cyclohexylcarbonyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7975801
• LogD (pH = 7.4): 0.8632453
• Log P: 0.86415005
• 摩尔折射率: 106.7103 cm^3
• 极化性: 40.582996 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.33
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4