{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 779084
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: c1(n(cnc1)C1CCCC1)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C18H31N3O/c1-2-8-18(14-22)9-5-10-20(13-18)12-17-11-19-15-21(17)16-6-3-4-7-16/h11,15-16,22H,2-10,12-14H2,1H3
• InChIKey: PWUJHJPSGSKXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-cyclopentylimidazol-4-yl)methyl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• LogD (pH = 7.4): 1.7008411
• Log P: 2.4962575
• 摩尔折射率: 90.7313 cm^3
• 极化性: 35.37183 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
• Acid pKa: 15.071272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06867756

Provided by Chembridge

• Log P: 2.21
• LOG S: -2.31
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1