3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methylpiperidine

• ChemBase编号: 674676
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-21(11-14-6-7-17-18(10-14)27-13-26-17)8-3-9-24(12-21)20(25)19-15-4-2-5-16(15)22-23-19/h6-7,10H,2-5,8-9,11-13H2,1H3,(H,22,23)
• InChIKey: UCYIPIMXUBKHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methylpiperidine
• 别名: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.945645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5279937
• LogD (pH = 7.4): 3.5279975
• Log P: 3.5279977
• 摩尔折射率: 102.6325 cm^3
• 极化性: 38.851948 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.07
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3