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

• ChemBase编号: 480030
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(Cc2c3c(nccc3)ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H33N3O3/c1-32-23-12-11-21(26(16-23)33-2)17-29-27(31)13-10-20-6-5-15-30(18-20)19-22-7-3-9-25-24(22)8-4-14-28-25/h3-4,7-9,11-12,14,16,20H,5-6,10,13,15,17-19H2,1-2H3,(H,29,31)
• InChIKey: BCJHLBIRCUBAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(quinolin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(quinolin-5-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(5-quinolinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.534777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33279088
• LogD (pH = 7.4): 1.7139267
• Log P: 3.6823957
• 摩尔折射率: 130.2609 cm^3
• 极化性: 52.013367 Å^3
• 极化表面积: 63.69 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: 3.84
• LOG S: -4.44
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7