3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 537801
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C22H28N2O5/c1-27-18-7-3-5-17(13-18)14-23-20(25)10-8-16-6-4-12-24(15-16)22(26)19-9-11-21(28-2)29-19/h3,5,7,9,11,13,16H,4,6,8,10,12,14-15H2,1-2H3,(H,23,25)
• InChIKey: ULWTUNFERXXRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(5-methoxy-2-furoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.904266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0308743
• LogD (pH = 7.4): 2.0308745
• Log P: 2.0308745
• 摩尔折射率: 108.3129 cm^3
• 极化性: 41.75048 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.58
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6