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

• ChemBase编号: 695333
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(Cc2c3c(ncc2)cccc3)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C27H33N3O3/c1-32-23-11-10-21(26(16-23)33-2)17-29-27(31)12-9-20-6-5-15-30(18-20)19-22-13-14-28-25-8-4-3-7-24(22)25/h3-4,7-8,10-11,13-14,16,20H,5-6,9,12,15,17-19H2,1-2H3,(H,29,31)
• InChIKey: HOWHEDXVIOKFEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.474151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35512552
• LogD (pH = 7.4): 1.7834597
• Log P: 3.6823957
• 摩尔折射率: 130.2609 cm^3
• 极化性: 52.01339 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: -4.41
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7