3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 767242
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C22H30N2O4/c1-26-16-21-8-7-20(28-21)15-24-12-10-17(11-13-24)6-9-22(25)23-18-4-3-5-19(14-18)27-2/h3-5,7-8,14,17H,6,9-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: LWCHMJWMKJEOCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(3-methoxyphenyl)propanamide
• 别名: 3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13003781
• LogD (pH = 7.4): 1.619453
• Log P: 2.7535784
• 摩尔折射率: 110.7347 cm^3
• 极化性: 42.242657 Å^3
• 极化表面积: 63.94 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: 3.18
• LOG S: -3.75
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7