6-(3-carbamoylpiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 604535
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C22H28N4O3/c1-29-19-9-6-16(7-10-19)4-2-12-24-22(28)17-8-11-20(25-14-17)26-13-3-5-18(15-26)21(23)27/h6-11,14,18H,2-5,12-13,15H2,1H3,(H2,23,27)(H,24,28)
• InChIKey: BLYDIBXKEXIPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-carbamoylpiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-carbamoylpiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-[3-(aminocarbonyl)-1-piperidinyl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.571555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1662078
• LogD (pH = 7.4): 2.2532582
• Log P: 2.2544982
• 摩尔折射率: 113.1002 cm^3
• 极化性: 42.574505 Å^3
• 极化表面积: 97.55 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.54
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7