4-(1H-imidazol-1-ylmethyl)-1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-ol

• ChemBase编号: 783549
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(oc(cc1)CN1CCC(Cn2cncc2)(CC1)O)C1OCCCC1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(o1)C1CCCCO1)Cn1cncc1
• InChI: InChI=1S/C19H27N3O3/c23-19(14-22-11-8-20-15-22)6-9-21(10-7-19)13-16-4-5-18(25-16)17-3-1-2-12-24-17/h4-5,8,11,15,17,23H,1-3,6-7,9-10,12-14H2
• InChIKey: NLMKIECXZQVLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0348554
• LogD (pH = 7.4): 0.17283419
• Log P: 0.8295555
• 摩尔折射率: 95.8028 cm^3
• 极化性: 37.004093 Å^3
• 极化表面积: 63.66 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: 0.45
• LOG S: -1.09
• 极化表面积: 63.66 Å^2
• 可自由旋转的化学键: 5