2-methoxy-1-{4-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 385347
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: N1(C(=O)COC)CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: COCC(=O)N1CCN(CC1)CCOc1cccc(c1)CN(Cc1cccs1)C
• InChI: InChI=1S/C22H31N3O3S/c1-23(17-21-7-4-14-29-21)16-19-5-3-6-20(15-19)28-13-12-24-8-10-25(11-9-24)22(26)18-27-2/h3-7,14-15H,8-13,16-18H2,1-2H3
• InChIKey: CKGKPXGCHWWPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethanone
• 别名: (3-{2-[4-(methoxyacetyl)-1-piperazinyl]ethoxy}benzyl)methyl(2-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 19.813326
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5755783
• LogD (pH = 7.4): 1.2525796
• Log P: 2.3128626
• 摩尔折射率: 117.3602 cm^3
• 极化性: 45.57013 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -0.38
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9