4-methyl-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 532616
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-15(2)4-5-18(25)24-8-6-16(7-9-24)19-21-20-17(22(19)3)14-23-10-12-26-13-11-23/h15-16H,4-14H2,1-3H3
• InChIKey: KHGFXWWEDUVRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: 4-methyl-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pentan-1-one
• 别名: 4-({4-methyl-5-[1-(4-methylpentanoyl)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): 0.56077105
• LogD (pH = 7.4): 0.62643534
• Log P: 0.62734014
• 摩尔折射率: 103.8856 cm^3
• 极化性: 39.46804 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6