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

• ChemBase编号: 855426
• 分子式: C25H31N5
• 平均质量: 401.54714
• 单一同位素质量: 401.25794602
• SMILES: n1(c(CN2CC(N3CCN(CC3)c3ccccc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H31N5/c1-2-7-22(8-3-1)28-15-17-29(18-16-28)24-10-5-13-27(20-24)21-25-11-6-14-30(25)23-9-4-12-26-19-23/h1-4,6-9,11-12,14,19,24H,5,10,13,15-18,20-21H2
• InChIKey: MEVNRZDQSGVIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-phenyl-4-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• 别名: 1-phenyl-4-(1-{[1-(3-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): 0.37202525
• LogD (pH = 7.4): 2.2580118
• Log P: 3.8009388
• 摩尔折射率: 133.8526 cm^3
• 极化性: 48.22524 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: 3.65
• LOG S: -3.43
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5