{1-[(5-ethylfuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 346632
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: c1(oc(cc1)CC)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(o1)CC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H29NO3/c1-3-18-8-9-20(25-18)15-22-12-10-21(16-23,11-13-22)14-17-4-6-19(24-2)7-5-17/h4-9,23H,3,10-16H2,1-2H3
• InChIKey: NLRMAYUBZQBYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-ethylfuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(5-ethylfuran-2-yl)methyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-[(5-ethyl-2-furyl)methyl]-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.37

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36250535
• LogD (pH = 7.4): 2.105398
• Log P: 3.2743356
• 摩尔折射率: 100.7649 cm^3
• 极化性: 38.98019 Å^3
• 极化表面积: 45.84 Å^2