1-(4-fluorophenyl)-4-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 444516
• 分子式: C25H30FN5
• 平均质量: 419.5376032
• 单一同位素质量: 419.24852421
• SMILES: n1(c(CN2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)ccc1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H30FN5/c26-21-8-10-22(11-9-21)29-15-17-30(18-16-29)23-5-3-13-28(19-23)20-24-6-4-14-31(24)25-7-1-2-12-27-25/h1-2,4,6-12,14,23H,3,5,13,15-20H2
• InChIKey: JPDFREOYTHRQSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3018657
• LogD (pH = 7.4): 3.068885
• Log P: 4.5380983
• 摩尔折射率: 134.3825 cm^3
• 极化性: 47.135563 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.97
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5