3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine

• ChemBase编号: 515343
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O3/c1-22(11-15-4-5-18-19(10-15)29-14-28-18)7-3-8-26(13-22)21(27)20-16-12-25(2)9-6-17(16)23-24-20/h4-5,10H,3,6-9,11-14H2,1-2H3,(H,23,24)
• InChIKey: ZADBGFIQFFRTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• 别名: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.904645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8535446
• LogD (pH = 7.4): 2.2613075
• Log P: 2.4288034
• 摩尔折射率: 111.56 cm^3
• 极化性: 42.290585 Å^3
• 极化表面积: 70.69 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: 1.57
• LOG S: -4.58
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3