N-[2-(2-chlorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 549821
• 分子式: C28H33ClN2O4
• 平均质量: 497.02562
• 单一同位素质量: 496.21288523
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)C)c1occc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C28H33ClN2O4/c1-30(28(33)27-10-5-16-35-27)26(19-23-7-2-3-9-25(23)29)22-11-13-31(14-12-22)20-21-6-4-8-24(18-21)34-17-15-32/h2-10,16,18,22,26,32H,11-15,17,19-20H2,1H3
• InChIKey: AXOWNVYLGZSKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(2-chlorophenyl)-1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4953306
• LogD (pH = 7.4): 3.246191
• Log P: 4.3725376
• 摩尔折射率: 138.8005 cm^3
• 极化性: 53.435963 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.87
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 10