4-(cyclopropylmethyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 417760
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)CN(CC1C)CC1CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)CC1CC1
• InChI: InChI=1S/C16H22N2O2/c1-12-9-17(10-13-6-7-13)11-16(19)18(12)14-4-3-5-15(8-14)20-2/h3-5,8,12-13H,6-7,9-11H2,1-2H3
• InChIKey: XJKHUPOTFUZECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-(cyclopropylmethyl)-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.51428
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43967435
• LogD (pH = 7.4): 1.7198268
• Log P: 1.8344768
• 摩尔折射率: 78.3209 cm^3
• 极化性: 30.682692 Å^3
• 极化表面积: 32.78 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: 3.79
• LOG S: -1.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3