2-{4-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]piperazin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 581622
• 分子式: C23H40N4O4
• 平均质量: 436.5881
• 单一同位素质量: 436.30495578
• SMILES: C(=O)(CN1CCN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC1)N(C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C23H40N4O4/c1-18(2)25(5)15-20(28)17-31-21-8-7-19(13-22(21)30-6)14-26-9-11-27(12-10-26)16-23(29)24(3)4/h7-8,13,18,20,28H,9-12,14-17H2,1-6H3
• InChIKey: OUBVKLXNCILRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]piperazin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxyphenyl)methyl]piperazin-1-yl}-N,N-dimethylacetamide
• 别名: 2-[4-(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxybenzyl)-1-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2561707
• LogD (pH = 7.4): -1.3338038
• Log P: 0.72650504
• 摩尔折射率: 124.4264 cm^3
• 极化性: 48.664997 Å^3
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: 0.13
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 9