4-[(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-yl)methyl]morpholine

• ChemBase编号: 543099
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-21-5-4-16-15(13-21)17(20-19-16)18(24)23-6-2-14(3-7-23)12-22-8-10-25-11-9-22/h14H,2-13H2,1H3,(H,19,20)
• InChIKey: JLEIXCXAATYZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-yl)methyl]morpholine
• 别名: 5-methyl-3-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.911029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0123916
• LogD (pH = 7.4): -0.8602405
• Log P: -0.09723608
• 摩尔折射率: 99.429 cm^3
• 极化性: 37.252575 Å^3
• 极化表面积: 64.7 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: 1
• Log P: -1.6
• LOG S: -1.68
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3