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

• ChemBase编号: 603262
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)C2CCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)C1CCC1
• InChI: InChI=1S/C18H29N5O2/c1-21-16(13-22-8-10-25-11-9-22)19-20-17(21)15-6-3-7-23(12-15)18(24)14-4-2-5-14/h14-15H,2-13H2,1H3
• InChIKey: YKJHFLFSWYTWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-cyclobutanecarbonylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-cyclobutanecarbonylpiperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-({5-[1-(cyclobutylcarbonyl)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): 0.064520955
• LogD (pH = 7.4): 0.1300179
• Log P: 0.1309202
• 摩尔折射率: 97.3543 cm^3
• 极化性: 36.90947 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: 0.55
• LOG S: -2.2
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4