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

• ChemBase编号: 364523
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C22H32N4O/c1-18-4-2-5-20(14-18)26-13-9-23-22(26)16-24-10-3-6-21(15-24)25-11-7-19(17-27)8-12-25/h2,4-5,9,13-14,19,21,27H,3,6-8,10-12,15-17H2,1H3
• InChIKey: FYVXIPIFEBKQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• 别名: (1'-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1,3'-bipiperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0741739
• LogD (pH = 7.4): 0.57439417
• Log P: 2.5272644
• 摩尔折射率: 120.6899 cm^3
• 极化性: 43.5164 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.19
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5