1-[2-methoxy-4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 379802
• 分子式: C24H39N5O3
• 平均质量: 445.59816
• 单一同位素质量: 445.30529013
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C24H39N5O3/c1-19(2)27(4)16-21(30)18-32-22-7-6-20(14-23(22)31-5)15-28-10-12-29(13-11-28)17-24-25-8-9-26(24)3/h6-9,14,19,21,30H,10-13,15-18H2,1-5H3
• InChIKey: QTYPMICCGLLLBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}methyl)phenoxy]-2-propanol

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): -3.9051864
• LogD (pH = 7.4): -0.5866682
• Log P: 1.5109578
• 摩尔折射率: 128.5173 cm^3
• 极化性: 50.098064 Å^3
• 极化表面积: 66.23 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: 8
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.18
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9