N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(furan-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 575400
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(Cc2occc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H30N2O4/c1-26-19-9-8-18(21(13-19)27-2)14-23-22(25)10-7-17-5-3-11-24(15-17)16-20-6-4-12-28-20/h4,6,8-9,12-13,17H,3,5,7,10-11,14-16H2,1-2H3,(H,23,25)
• InChIKey: CQYQFGJDNSHDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(furan-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(furan-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(2-furylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.076335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3100768
• LogD (pH = 7.4): 1.4368508
• Log P: 2.5849879
• 摩尔折射率: 108.7305 cm^3
• 极化性: 42.239803 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: 3.13
• LOG S: -2.99
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7