1-{3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 639002
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(N2CCN(C(=O)C3CN(C(=O)C)CCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H27N5O2/c1-13-11-14(2)20-18(19-13)22-9-7-21(8-10-22)17(25)16-5-4-6-23(12-16)15(3)24/h11,16H,4-10,12H2,1-3H3
• InChIKey: QBBRSQLTRIHDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 2-{4-[(1-acetyl-3-piperidinyl)carbonyl]-1-piperazinyl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0687276
• LogD (pH = 7.4): 0.041144818
• Log P: 0.042747214
• 摩尔折射率: 96.4447 cm^3
• 极化性: 36.29355 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2