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

• ChemBase编号: 360253
• 分子式: C23H38N4O4
• 平均质量: 434.57222
• 单一同位素质量: 434.28930572
• SMILES: N1(C(=O)C)CCN(Cc2cc(OCC(CN3CCN(CCC3)C)O)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H38N4O4/c1-19(28)27-13-11-26(12-14-27)16-20-5-6-22(30-3)23(15-20)31-18-21(29)17-25-8-4-7-24(2)9-10-25/h5-6,15,21,29H,4,7-14,16-18H2,1-3H3
• InChIKey: FYHQLKNGQDEMHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078856
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.3061733
• LogD (pH = 7.4): -1.7773857
• Log P: -0.031297132
• 摩尔折射率: 122.7455 cm^3
• 极化性: 47.938572 Å^3
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: 0.71
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 7