3-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 402492
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: c1(oc(cc1)CN1CC(CCC(=O)N2CCOCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C23H29ClN2O3/c24-20-6-4-19(5-7-20)22-9-8-21(29-22)17-25-11-1-2-18(16-25)3-10-23(27)26-12-14-28-15-13-26/h4-9,18H,1-3,10-17H2
• InChIKey: ZYDMYQAFPVQPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[5-(4-chlorophenyl)-2-furyl]methyl}-3-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22379276
• LogD (pH = 7.4): 1.8741691
• Log P: 3.352304
• 摩尔折射率: 114.9812 cm^3
• 极化性: 45.912888 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 4.17
• LOG S: -3.77
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6