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

• ChemBase编号: 542409
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(n(ccn1)CCC)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)(CC)CO
• InChI: InChI=1S/C15H27N3O/c1-3-8-18-10-7-16-14(18)11-17-9-5-6-15(4-2,12-17)13-19/h7,10,19H,3-6,8-9,11-13H2,1-2H3
• InChIKey: AHUQMCOIHFPLTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.041582584
• LogD (pH = 7.4): 1.4417132
• Log P: 1.7294828
• 摩尔折射率: 78.4392 cm^3
• 极化性: 30.57482 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.87
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6