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

• ChemBase编号: 553857
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1(c(nnc1C1CCN(C(=O)COC(C)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)27-15-19(26)25-12-8-17(9-13-25)20-22-21-18(23(20)3)14-24-10-6-4-5-7-11-24/h16-17H,4-15H2,1-3H3
• InChIKey: LQVOAWPSMXQNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-isopropoxyethanone
• 别名: 1-({5-[1-(isopropoxyacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

JChem

• Acid pKa: 19.811428
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0028527
• LogD (pH = 7.4): 0.5769825
• Log P: 0.86334455
• 摩尔折射率: 108.7974 cm^3
• 极化性: 41.306175 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: 2.18
• LOG S: -3.81
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6