methyl 1-{2-hydroxy-3-[4-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase编号: 521253
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(n(ccn1)C)CN(Cc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN(Cc1nccn1C)C)O
• InChI: InChI=1S/C23H34N4O4/c1-25(16-22-24-10-13-26(22)2)14-18-4-6-21(7-5-18)31-17-20(28)15-27-11-8-19(9-12-27)23(29)30-3/h4-7,10,13,19-20,28H,8-9,11-12,14-17H2,1-3H3
• InChIKey: OMGUJVGLPZHXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-hydroxy-3-[4-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-hydroxy-3-[4-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• 别名: methyl 1-{2-hydroxy-3-[4-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2902718
• LogD (pH = 7.4): 0.558268
• Log P: 1.2671312
• 摩尔折射率: 119.9876 cm^3
• 极化性: 46.82387 Å^3
• 极化表面积: 80.06 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: 0.71
• LOG S: -2.51
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 10