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

• ChemBase编号: 646003
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(oc(cc1)COC)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O4/c1-27-17-22-10-9-21(29-22)16-25-12-4-6-18(15-25)8-11-23(26)24-14-19-5-3-7-20(13-19)28-2/h3,5,7,9-10,13,18H,4,6,8,11-12,14-17H2,1-2H3,(H,24,26)
• InChIKey: RFGKIWZZLKJMGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.170511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20085715
• LogD (pH = 7.4): 1.5694085
• Log P: 2.538437
• 摩尔折射率: 113.7119 cm^3
• 极化性: 44.09119 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.4
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8