1-(3-methoxyphenyl)-5-methyl-4-[3-(1H-pyrrol-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 685910
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CN(C(=O)CCn2cccc2)C(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCn1cccc1
• InChI: InChI=1S/C19H23N3O3/c1-15-13-22(16-6-5-7-17(12-16)25-2)19(24)14-21(15)18(23)8-11-20-9-3-4-10-20/h3-7,9-10,12,15H,8,11,13-14H2,1-2H3
• InChIKey: RLHSPGPMPFGZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-5-methyl-4-[3-(1H-pyrrol-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-5-methyl-4-[3-(pyrrol-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-5-methyl-4-[3-(1H-pyrrol-1-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.286267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4959416
• LogD (pH = 7.4): 1.4959416
• Log P: 1.4959416
• 摩尔折射率: 94.5039 cm^3
• 极化性: 36.561752 Å^3
• 极化表面积: 54.78 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5