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

• ChemBase编号: 548010
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CN(C(=O)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C18H27N5O2/c1-13-14(2)19-12-20-17(13)21-7-9-22(10-8-21)18(25)16-5-4-6-23(11-16)15(3)24/h12,16H,4-11H2,1-3H3
• InChIKey: CQPKBUYPYVMPMB-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}ethan-1-one
• IUPAC传统名: 1-{3-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 4-{4-[(1-acetyl-3-piperidinyl)carbonyl]-1-piperazinyl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12039555
• LogD (pH = 7.4): 0.33003718
• Log P: 0.34046996
• 摩尔折射率: 97.2619 cm^3
• 极化性: 36.291084 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: 0.15
• LOG S: -3.16
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2