3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 628344
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O5/c1-28-16-20-9-10-21(30-20)23(27)25-12-4-6-17(15-25)8-11-22(26)24-14-18-5-3-7-19(13-18)29-2/h3,5,7,9-10,13,17H,4,6,8,11-12,14-16H2,1-2H3,(H,24,26)
• InChIKey: KLGXLZREGDQJGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.951687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8950325
• LogD (pH = 7.4): 1.8950325
• Log P: 1.8950325
• 摩尔折射率: 114.041 cm^3
• 极化性: 43.59299 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.54
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 7