6-(2,2-dimethylmorpholin-4-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 712117
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCOC(C1)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-22(2)16-25(13-14-28-22)20-11-8-18(15-24-20)21(26)23-12-4-5-17-6-9-19(27-3)10-7-17/h6-11,15H,4-5,12-14,16H2,1-3H3,(H,23,26)
• InChIKey: DVDKGGPDDGEWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,2-dimethylmorpholin-4-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(2,2-dimethylmorpholin-4-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-(2,2-dimethylmorpholin-4-yl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.606168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.230489
• LogD (pH = 7.4): 3.3099532
• Log P: 3.311074
• 摩尔折射率: 111.1816 cm^3
• 极化性: 42.050495 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.07
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7