N-[(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 533637
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: c1(oc(cc1)CN1CC(CNC(=O)c2cnccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O2/c24-21-8-2-1-7-20(21)22-10-9-19(29-22)16-27-12-4-5-17(15-27)13-26-23(28)18-6-3-11-25-14-18/h1-3,6-11,14,17H,4-5,12-13,15-16H2,(H,26,28)
• InChIKey: SEDBDRCVBHKUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-[(1-{[5-(2-chlorophenyl)-2-furyl]methyl}-3-piperidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34997377
• LogD (pH = 7.4): 2.0836675
• Log P: 3.3148444
• 摩尔折射率: 114.8685 cm^3
• 极化性: 45.236958 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 4.31
• LOG S: -5.21
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6