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

• ChemBase编号: 473647
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(n(ccn1)CC)CN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C21H31N3O/c1-2-24-15-13-22-20(24)16-23-14-7-12-21(17-23,18-25)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,13,15,25H,2,6-7,10-12,14,16-18H2,1H3
• InChIKey: PJYMORMJBDQKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1-ethylimidazol-2-yl)methyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• 别名: [1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.071242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4070023
• LogD (pH = 7.4): 2.9152973
• Log P: 3.2299016
• 摩尔折射率: 103.2122 cm^3
• 极化性: 40.11035 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.86
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7