3-(3-chloro-1,2-oxazol-5-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 847895
• 分子式: C17H25ClN6O2
• 平均质量: 380.8724
• 单一同位素质量: 380.17275175
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2cc(no2)Cl)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCc1onc(c1)Cl)C
• InChI: InChI=1S/C17H25ClN6O2/c1-22(2)11-15-19-20-17(23(15)3)12-6-8-24(9-7-12)16(25)5-4-13-10-14(18)21-26-13/h10,12H,4-9,11H2,1-3H3
• InChIKey: JDIPRBXNTRKVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: 1-(5-{1-[3-(3-chloroisoxazol-5-yl)propanoyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8379752
• LogD (pH = 7.4): 0.14957839
• Log P: 0.2009177
• 摩尔折射率: 103.0961 cm^3
• 极化性: 37.905525 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.55
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6