N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 672211
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)NCCC2CN(Cc3cc(O)ccc3)CCC2)c(occ1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CCNC(=O)c1ccoc1C
• InChI: InChI=1S/C20H26N2O3/c1-15-19(8-11-25-15)20(24)21-9-7-16-5-3-10-22(13-16)14-17-4-2-6-18(23)12-17/h2,4,6,8,11-12,16,23H,3,5,7,9-10,13-14H2,1H3,(H,21,24)
• InChIKey: BCNMROUPRJMGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)-2-methylfuran-3-carboxamide
• 别名: N-{2-[1-(3-hydroxybenzyl)piperidin-3-yl]ethyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 9.527439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2974898
• LogD (pH = 7.4): 1.3969434
• Log P: 2.4022443
• 摩尔折射率: 99.1598 cm^3
• 极化性: 37.520584 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.35
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6