3-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 669751
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: c1(oc(cc1)CN1CCC(CCC(=O)NCCN(C)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc(o1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H32ClN3O2/c1-26(2)16-13-25-23(28)10-3-18-11-14-27(15-12-18)17-21-8-9-22(29-21)19-4-6-20(24)7-5-19/h4-9,18H,3,10-17H2,1-2H3,(H,25,28)
• InChIKey: NOQFUIPYDONQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-(1-{[5-(4-chlorophenyl)-2-furyl]methyl}-4-piperidinyl)-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Log P: 3.2878191
• 摩尔折射率: 119.1061 cm^3
• 极化性: 47.48373 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.758217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.83328
• LogD (pH = 7.4): 0.47633845

Provided by Chembridge

• Log P: 4.55
• LOG S: -4.12
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1