N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 733847
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C22H29N3O2/c1-17-5-2-8-21(26)25(17)14-4-11-24-22(27)20-7-3-6-19(16-20)15-18-9-12-23-13-10-18/h2-3,5-8,16,18,23H,4,9-15H2,1H3,(H,24,27)
• InChIKey: AJOXAGGEUXWRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.054745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3033253
• LogD (pH = 7.4): -0.8464147
• Log P: 1.9282413
• 摩尔折射率: 111.7126 cm^3
• 极化性: 41.501343 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 7