(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 398849
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-24-14-11-23-22(24)21(26)18-9-12-25(13-10-18)16-17-5-4-8-20(15-17)27-19-6-2-3-7-19/h4-5,8,11,14-15,18-19,21,26H,2-3,6-7,9-10,12-13,16H2,1H3
• InChIKey: ONRCULIFUTTZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: {1-[3-(cyclopentyloxy)benzyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.050307207
• LogD (pH = 7.4): 2.075145
• Log P: 3.0051355
• 摩尔折射率: 107.5558 cm^3
• 极化性: 41.955555 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.4
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6