5-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 694865
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c26-19-18(13-21-15-22-19)20(27)25-8-4-7-17(14-25)24-11-9-23(10-12-24)16-5-2-1-3-6-16/h1-3,5-6,13,15,17H,4,7-12,14H2,(H,21,22,26)
• InChIKey: QHRZLWGPIITTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.17143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3626453
• LogD (pH = 7.4): 0.35638824
• Log P: 0.66290987
• 摩尔折射率: 104.328 cm^3
• 极化性: 39.500103 Å^3
• 极化表面积: 68.25 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: 1
• Log P: -0.32
• LOG S: -2.92
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3