{1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 710561
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Cc1oc(cc1C(=O)N1CCC(CC1)C(c1ccccn1)O)c1ccccc1Cl
• InChI: InChI=1S/C23H23ClN2O3/c1-15-18(14-21(29-15)17-6-2-3-7-19(17)24)23(28)26-12-9-16(10-13-26)22(27)20-8-4-5-11-25-20/h2-8,11,14,16,22,27H,9-10,12-13H2,1H3
• InChIKey: UQNHJACUTYMDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[5-(2-chlorophenyl)-2-methyl-3-furoyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3118412
• LogD (pH = 7.4): 3.3605447
• Log P: 3.3612053
• 摩尔折射率: 112.6325 cm^3
• 极化性: 44.252956 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.23
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4