1-[(3-fluorophenyl)methyl]-4-[(6-methoxy-1H-indazol-3-yl)methyl]piperazin-2-one

• ChemBase编号: 315448
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN4O2/c1-27-16-5-6-17-18(10-16)22-23-19(17)12-24-7-8-25(20(26)13-24)11-14-3-2-4-15(21)9-14/h2-6,9-10H,7-8,11-13H2,1H3,(H,22,23)
• InChIKey: YPHDMIXMJPRPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(6-methoxy-1H-indazol-3-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(6-methoxy-1H-indazol-3-yl)methyl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(6-methoxy-1H-indazol-3-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.373438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7991247
• LogD (pH = 7.4): 1.9728117
• Log P: 1.975548
• 摩尔折射率: 101.117 cm^3
• 极化性: 39.44971 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5