3-(3-fluorophenyl)-4-{1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carbonyl}piperazin-2-one

• ChemBase编号: 317669
• 分子式: C28H32FN5O2
• 平均质量: 489.5843832
• 单一同位素质量: 489.25400351
• SMILES: N1(C(=O)C2CCN(c3nc(c4c(n3)ccc(c4)C(C)C)C)CC2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C28H32FN5O2/c1-17(2)20-7-8-24-23(16-20)18(3)31-28(32-24)33-12-9-19(10-13-33)27(36)34-14-11-30-26(35)25(34)21-5-4-6-22(29)15-21/h4-8,15-17,19,25H,9-14H2,1-3H3,(H,30,35)
• InChIKey: TWXKJIDSGNAURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carbonyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[1-(6-isopropyl-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-{[1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.074163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.053099
• LogD (pH = 7.4): 4.103432
• Log P: 4.104115
• 摩尔折射率: 137.3637 cm^3
• 极化性: 53.00848 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.6
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3