2-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]-4-phenylpyrimidine

• ChemBase编号: 535771
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(c2ccccc2)ccn1)N1CCN(C(=O)C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-24-11-8-18(9-12-24)20(27)25-13-15-26(16-14-25)21-22-10-7-19(23-21)17-5-3-2-4-6-17/h2-7,10,18H,8-9,11-16H2,1H3
• InChIKey: YOKDQBDKUNZFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• IUPAC传统名: 2-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• 别名: 2-{4-[(1-methylpiperidin-4-yl)carbonyl]piperazin-1-yl}-4-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6588674
• LogD (pH = 7.4): 1.0262862
• Log P: 2.4302807
• 摩尔折射率: 107.9087 cm^3
• 极化性: 42.176037 Å^3
• 极化表面积: 52.57 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: 2.87
• LOG S: -4.32
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3