3-[2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 463178
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N3O3/c28-21-6-3-4-17(12-21)7-9-20-5-1-2-11-27(20)15-19-14-25-26-24(19)18-8-10-22-23(13-18)30-16-29-22/h3-4,6,8,10,12-14,20,28H,1-2,5,7,9,11,15-16H2,(H,25,26)
• InChIKey: YDWSWTSDAKKSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]phenol
• 别名: 3-[2-(1-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)ethyl]phenol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.207509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5513322
• LogD (pH = 7.4): 2.826674
• Log P: 4.564703
• 摩尔折射率: 116.5809 cm^3
• 极化性: 46.206257 Å^3
• 极化表面积: 70.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 4.44
• LOG S: -3.22
• 极化表面积: 70.61 Å^2