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

• ChemBase编号: 529724
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: C(=O)(c1c(cco1)C)N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1occc1C
• InChI: InChI=1S/C23H30N2O5/c1-16-10-12-30-22(16)23(27)25-11-4-5-17(15-25)6-9-21(26)24-14-18-7-8-19(28-2)13-20(18)29-3/h7-8,10,12-13,17H,4-6,9,11,14-15H2,1-3H3,(H,24,26)
• InChIKey: GRCBWJMVENBKSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4550047
• LogD (pH = 7.4): 2.455005
• Log P: 2.455005
• 摩尔折射率: 114.1008 cm^3
• 极化性: 43.505966 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: 2.26
• LOG S: -4.6
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6