N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 537128
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H25N3O2/c27-23(21-5-1-11-24-15-21)25-14-19-4-2-12-26(17-19)16-18-7-9-20(10-8-18)22-6-3-13-28-22/h1,3,5-11,13,15,19H,2,4,12,14,16-17H2,(H,25,27)
• InChIKey: GPXMNTQOHRVMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-({1-[4-(2-furyl)benzyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.84314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35413098
• LogD (pH = 7.4): 1.2926121
• Log P: 2.7907984
• 摩尔折射率: 110.1862 cm^3
• 极化性: 43.38025 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: 3.85
• LOG S: -4.68
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6