1-ethyl-5-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 422411
• 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)CC1)CC)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-15-11-16(20-13-19-15)22-7-9-23(10-8-22)18(25)14-5-6-17(24)21(4-2)12-14/h11,13-14H,3-10,12H2,1-2H3
• InChIKey: UHTTZXCOADOAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-ethyl-5-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-ethyl-5-{[4-(6-ethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25468785
• LogD (pH = 7.4): 0.69553006
• Log P: 0.7055979
• 摩尔折射率: 96.9505 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4