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

• ChemBase编号: 364713
• 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)C2(C)CCCC2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(C1(C)CCCC1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H33N5O2/c1-20(7-3-4-8-20)19(26)25-9-5-16(6-10-25)18-22-21-17(23(18)2)15-24-11-13-27-14-12-24/h16H,3-15H2,1-2H3
• InChIKey: OWZKUKMGHQACNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(1-methylcyclopentanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-[(4-methyl-5-{1-[(1-methylcyclopentyl)carbonyl]piperidin-4-yl}-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): 0.9090243
• LogD (pH = 7.4): 0.9746909
• Log P: 0.9755957
• 摩尔折射率: 106.6103 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: 1.61
• LOG S: -3.31
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4