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

• ChemBase编号: 379487
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1c([nH]cc1C)CCNCc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCc1[nH]cc(n1)C
• InChI: InChI=1S/C21H32N4O2/c1-17-13-23-21(24-17)9-10-22-14-18-5-7-20(8-6-18)27-16-19(26)15-25-11-3-2-4-12-25/h5-8,13,19,22,26H,2-4,9-12,14-16H2,1H3,(H,23,24)
• InChIKey: RTKVWDKAZOWISP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.605139
• LogD (pH = 7.4): -1.8452073
• Log P: 1.6601516
• 摩尔折射率: 108.0781 cm^3
• 极化性: 42.29922 Å^3
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.03237

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.87
• LOG S: -2.93
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 10