1-[(4-methylphenyl)methyl]-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase编号: 697028
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1(C(=O)CN(Cc2sc(cc2)CN2CCCC2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C22H29N3OS/c1-18-4-6-19(7-5-18)14-25-13-12-24(17-22(25)26)16-21-9-8-20(27-21)15-23-10-2-3-11-23/h4-9H,2-3,10-17H2,1H3
• InChIKey: LDJFUBWFTGSLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.110694475
• LogD (pH = 7.4): 1.8460851
• Log P: 3.49192
• 摩尔折射率: 112.7434 cm^3
• 极化性: 43.39654 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6