N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 329338
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)c(nco1)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C22H29N3O5/c1-15-21(30-14-24-15)22(27)25-10-4-5-16(13-25)6-9-20(26)23-12-17-7-8-18(28-2)11-19(17)29-3/h7-8,11,14,16H,4-6,9-10,12-13H2,1-3H3,(H,23,26)
• InChIKey: VPOJUGADOCPOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.73697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8745993
• LogD (pH = 7.4): 0.87459946
• Log P: 0.87459946
• 摩尔折射率: 111.8471 cm^3
• 极化性: 42.651287 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.08
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6