6-(2,2-dimethylmorpholin-4-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 533704
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CC(OCC1)(C)C
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCOC(C1)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-20(2)15-24(12-13-26-20)18-8-7-16(14-22-18)19(25)21-10-9-17-6-4-5-11-23(17)3/h7-8,14,17H,4-6,9-13,15H2,1-3H3,(H,21,25)
• InChIKey: JRAAGAHYRSNOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,2-dimethylmorpholin-4-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(2,2-dimethylmorpholin-4-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(2,2-dimethylmorpholin-4-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.605521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.359013
• LogD (pH = 7.4): 0.20386584
• Log P: 1.9997798
• 摩尔折射率: 105.4465 cm^3
• 极化性: 39.945835 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.9
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5