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

• ChemBase编号: 677815
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: n1(c(c(cn1)C(NC1CCN(c2cc3c(OCO3)cc2)CC1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC1CCN(CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H27FN4O2/c1-16(22-14-26-29(17(22)2)21-5-3-4-18(25)12-21)27-19-8-10-28(11-9-19)20-6-7-23-24(13-20)31-15-30-23/h3-7,12-14,16,19,27H,8-11,15H2,1-2H3
• InChIKey: UOLDXCKRPKJRAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7828504
• LogD (pH = 7.4): 2.0540018
• Log P: 3.9174113
• 摩尔折射率: 119.1691 cm^3
• 极化性: 45.701954 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.54
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5