1-{3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 775086
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(=O)(C1CN(C(=O)CC)CCC1)N1CCN(c2ncccn2)CC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N5O2/c1-2-15(23)22-8-3-5-14(13-22)16(24)20-9-11-21(12-10-20)17-18-6-4-7-19-17/h4,6-7,14H,2-3,5,8-13H2,1H3
• InChIKey: QKSJALRBWILTDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}propan-1-one
• 别名: 2-{4-[(1-propionyl-3-piperidinyl)carbonyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47842276
• LogD (pH = 7.4): 0.48051596
• Log P: 0.48054272
• 摩尔折射率: 91.8886 cm^3
• 极化性: 34.610317 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: 0.95
• LOG S: -2.43
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3