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

• ChemBase编号: 489449
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)C2CC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)C1CC1
• InChI: InChI=1S/C17H27N5O2/c1-20-15(12-21-7-9-24-10-8-21)18-19-16(20)14-3-2-6-22(11-14)17(23)13-4-5-13/h13-14H,2-12H2,1H3
• InChIKey: GEZKLBBPYAOYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-cyclopropanecarbonylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-cyclopropanecarbonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-({5-[1-(cyclopropylcarbonyl)piperidin-3-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): -0.38004753
• LogD (pH = 7.4): -0.31455076
• Log P: -0.31364846
• 摩尔折射率: 92.7533 cm^3
• 极化性: 35.074123 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: -0.01
• LOG S: -2.93
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4