6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 329511
• 分子式: C28H45N5O4
• 平均质量: 515.688
• 单一同位素质量: 515.34715495
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)N(CC)CC)CCC1)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(CCCCC1)N1CCOCC1)CC
• InChI: InChI=1S/C28H45N5O4/c1-3-32(4-2)27(36)22-9-8-14-31(19-22)20-23-10-11-24(26(35)30-23)25(34)29-21-28(12-6-5-7-13-28)33-15-17-37-18-16-33/h10-11,22H,3-9,12-21H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: CLHYESRFUUGURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-({3-[(diethylamino)carbonyl]-1-piperidinyl}methyl)-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.173472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2789335
• LogD (pH = 7.4): 0.07470117
• Log P: 0.99097455
• 摩尔折射率: 147.2662 cm^3
• 极化性: 56.28317 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.35
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 7