4-{1-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 730892
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)N2CCC(N3CCOCC3)CC2)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-22-14-16(13-21-22)18-3-2-15(12-20-18)19(25)24-6-4-17(5-7-24)23-8-10-26-11-9-23/h2-3,12-14,17H,4-11H2,1H3
• InChIKey: BGXXQKWVTAKIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5375189
• LogD (pH = 7.4): 0.039488614
• Log P: 0.32280722
• 摩尔折射率: 110.9661 cm^3
• 极化性: 39.12305 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.38
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3