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

• ChemBase编号: 727885
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H31N5O3/c30-24(23-19-4-1-5-20(19)25-26-23)29-8-2-3-18(15-29)28-11-9-27(10-12-28)14-17-6-7-21-22(13-17)32-16-31-21/h6-7,13,18H,1-5,8-12,14-16H2,(H,25,26)
• InChIKey: SVBSAOVCYGNDKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.941134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18816783
• LogD (pH = 7.4): 1.9057009
• Log P: 2.412087
• 摩尔折射率: 122.8178 cm^3
• 极化性: 46.697727 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.27
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4