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

• ChemBase编号: 840834
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)C(C)(C)C)CCC1)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O2/c1-18(2,3)17(24)23-7-5-6-14(12-23)16-20-19-15(21(16)4)13-22-8-10-25-11-9-22/h14H,5-13H2,1-4H3
• InChIKey: SQFBILHPQWVOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 4-({5-[1-(2,2-dimethylpropanoyl)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): 0.63969207
• LogD (pH = 7.4): 0.70518947
• Log P: 0.70609176
• 摩尔折射率: 99.0565 cm^3
• 极化性: 37.630573 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: 0.85
• LOG S: -2.47
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4