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

• ChemBase编号: 708888
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)CN(Cc2scc(c2)CN(C)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C20H27N3O2S/c1-21(2)11-17-10-19(26-15-17)13-22-7-8-23(20(24)14-22)12-16-5-4-6-18(9-16)25-3/h4-6,9-10,15H,7-8,11-14H2,1-3H3
• InChIKey: OJASPTZFAVUBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0233384
• LogD (pH = 7.4): 1.3146952
• Log P: 2.2825904
• 摩尔折射率: 106.8403 cm^3
• 极化性: 41.188225 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.58
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7