4-[(3-fluorophenyl)methyl]-3-{2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 454307
• 分子式: C24H29FN4O3
• 平均质量: 440.5104632
• 单一同位素质量: 440.22236903
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C24H29FN4O3/c1-32-21-7-3-6-20(15-21)27-10-12-28(13-11-27)23(30)16-22-24(31)26-8-9-29(22)17-18-4-2-5-19(25)14-18/h2-7,14-15,22H,8-13,16-17H2,1H3,(H,26,31)
• InChIKey: NELAQVBNKBFPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-{2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-{2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-{2-[4-(3-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.452827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4220451
• LogD (pH = 7.4): 1.916543
• Log P: 1.9284667
• 摩尔折射率: 120.8083 cm^3
• 极化性: 45.99963 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.32
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5