1-{4-[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 613366
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: N1(C(=O)C)CCN(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H35N3O4/c1-16(2)22(4)14-19(26)15-28-21-12-18(6-7-20(21)27-5)13-23-8-10-24(11-9-23)17(3)25/h6-7,12,16,19,26H,8-11,13-15H2,1-5H3
• InChIKey: IVXUOXGPPCTPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-{5-[(4-acetyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4049327
• LogD (pH = 7.4): -1.0643601
• Log P: 0.83500654
• 摩尔折射率: 110.9974 cm^3
• 极化性: 43.456543 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -0.35
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7