1-[(3-methylphenyl)methyl]-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 495755
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(c2cc(N3CCCCC3)ncn2)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C21H27N5O/c1-17-6-5-7-18(12-17)14-26-11-10-25(15-21(26)27)20-13-19(22-16-23-20)24-8-3-2-4-9-24/h5-7,12-13,16H,2-4,8-11,14-15H2,1H3
• InChIKey: JONBEXVCEPJVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-[6-(1-piperidinyl)-4-pyrimidinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464294
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.23998
• LogD (pH = 7.4): 3.390964
• Log P: 3.4898667
• 摩尔折射率: 109.7335 cm^3
• 极化性: 40.330376 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4