1-[2-methoxy-5-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 754142
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(n(ccn1)C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1nccn1C)C
• InChI: InChI=1S/C22H34N4O3/c1-24(16-22-23-9-12-25(22)2)14-18-7-8-20(28-3)21(13-18)29-17-19(27)15-26-10-5-4-6-11-26/h7-9,12-13,19,27H,4-6,10-11,14-17H2,1-3H3
• InChIKey: ZDIYEPLFXZUPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3257632
• LogD (pH = 7.4): 0.34964862
• Log P: 1.7408214
• 摩尔折射率: 115.4418 cm^3
• 极化性: 44.887737 Å^3
• 极化表面积: 62.99 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: 2.63
• LOG S: -3.37
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10