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

• ChemBase编号: 549867
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1(c(ncc1)C)CCCNCc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCCn1ccnc1C
• InChI: InChI=1S/C22H34N4O2/c1-19-24-11-15-26(19)14-5-10-23-16-20-6-8-22(9-7-20)28-18-21(27)17-25-12-3-2-4-13-25/h6-9,11,15,21,23,27H,2-5,10,12-14,16-18H2,1H3
• InChIKey: QAADKHMLXWUBDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.60625
• LogD (pH = 7.4): -2.2210753
• Log P: 1.7025505
• 摩尔折射率: 113.1394 cm^3
• 极化性: 44.138103 Å^3
• 极化表面积: 62.55 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: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.22
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 11