1-{3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 693172
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C18H27N5O2/c1-3-16-11-17(20-13-19-16)21-7-9-22(10-8-21)18(25)15-5-4-6-23(12-15)14(2)24/h11,13,15H,3-10,12H2,1-2H3
• InChIKey: GSBQSZVWAMYACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 4-{4-[(1-acetyl-3-piperidinyl)carbonyl]-1-piperazinyl}-6-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07667438
• LogD (pH = 7.4): 0.5175166
• Log P: 0.5275844
• 摩尔折射率: 96.8476 cm^3
• 极化性: 36.3647 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.22
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3