1-{3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 454113
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CN(C(=O)COC)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C19H29N5O3/c1-14-15(2)20-13-21-18(14)22-7-9-23(10-8-22)19(26)16-5-4-6-24(11-16)17(25)12-27-3/h13,16H,4-12H2,1-3H3
• InChIKey: UUZIGJVJXPBHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 4-(4-{[1-(methoxyacetyl)-3-piperidinyl]carbonyl}-1-piperazinyl)-5,6-dimethylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.294517
• LogD (pH = 7.4): 0.15591563
• Log P: 0.1663484
• 摩尔折射率: 103.7153 cm^3
• 极化性: 38.846493 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.24
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4