1-(4-fluorophenyl)-4-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 756761
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)[nH]cc(c1)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C21H27FN4O/c1-16-13-20(23-14-16)21(27)26-8-2-3-19(15-26)25-11-9-24(10-12-25)18-6-4-17(22)5-7-18/h4-7,13-14,19,23H,2-3,8-12,15H2,1H3
• InChIKey: NYENWCLIRCDHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.738888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1785289
• LogD (pH = 7.4): 2.8072612
• Log P: 3.1496956
• 摩尔折射率: 106.6026 cm^3
• 极化性: 39.672745 Å^3
• 极化表面积: 42.58 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: 2
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3