2-[(4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)(methyl)amino]ethan-1-ol

• ChemBase编号: 629183
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(N(CCO)C)cc2)CC1)CC1CCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C23H32N4O2/c1-25(15-16-28)21-7-5-20(6-8-21)23(29)26-12-9-19(10-13-26)22-24-11-14-27(22)17-18-3-2-4-18/h5-8,11,14,18-19,28H,2-4,9-10,12-13,15-17H2,1H3
• InChIKey: CFKSJLZFPFDHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[(4-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenyl)(methyl)amino]ethanol
• 别名: 2-[[4-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)phenyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7318531
• LogD (pH = 7.4): 2.3817804
• Log P: 2.412299
• 摩尔折射率: 116.2821 cm^3
• 极化性: 43.727478 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.54
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7