1-{4-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 453841
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(=O)C)CCN(Cc2cc(OCC(CN(Cc3ccccc3)C)O)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H35N3O4/c1-20(29)28-13-11-27(12-14-28)17-22-9-10-24(31-3)25(15-22)32-19-23(30)18-26(2)16-21-7-5-4-6-8-21/h4-10,15,23,30H,11-14,16-19H2,1-3H3
• InChIKey: KHCYNSSHGDKATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.060517
• LogD (pH = 7.4): 0.5691105
• Log P: 1.7860967
• 摩尔折射率: 126.4426 cm^3
• 极化性: 49.362568 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -1.16
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 9