4-(1,3-dimethyl-4-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazol-5-yl)morpholine

• ChemBase编号: 611649
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)C(=O)c1ccccn1)N1CCOCC1)C
• InChI: InChI=1S/C21H29N5O2/c1-16-18(21(24(2)23-16)26-10-12-28-13-11-26)15-25-9-5-6-17(14-25)20(27)19-7-3-4-8-22-19/h3-4,7-8,17H,5-6,9-15H2,1-2H3
• InChIKey: SIAVAWCTTNMXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-4-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazol-5-yl)morpholine
• IUPAC传统名: 4-(2,5-dimethyl-4-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyrazol-3-yl)morpholine
• 别名: {1-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383434
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39128873
• LogD (pH = 7.4): 1.2493538
• Log P: 1.6041423
• 摩尔折射率: 120.3681 cm^3
• 极化性: 41.567253 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.65
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5