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

• ChemBase编号: 473260
• 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(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C21H29NO3/c1-2-18-8-9-20(25-18)16-22-13-10-21(17-23,11-14-22)12-15-24-19-6-4-3-5-7-19/h3-9,23H,2,10-17H2,1H3
• InChIKey: PMTYSULUHUXQOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37847677
• LogD (pH = 7.4): 2.140022
• Log P: 3.1956758
• 摩尔折射率: 100.3953 cm^3
• 极化性: 39.059967 Å^3
• 极化表面积: 45.84 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: 3.79
• LOG S: -3.88
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7