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

• ChemBase编号: 411703
• 分子式: C26H33FN4
• 平均质量: 420.5654232
• 单一同位素质量: 420.2689253
• SMILES: n1(c(CN(CC2CN(CCc3cc(F)ccc3)CCC2)CC)ccc1)c1cnccc1
• Canonical SMILES: CCN(Cc1cccn1c1cccnc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C26H33FN4/c1-2-29(21-26-11-6-15-31(26)25-10-4-13-28-18-25)19-23-8-5-14-30(20-23)16-12-22-7-3-9-24(27)17-22/h3-4,6-7,9-11,13,15,17-18,23H,2,5,8,12,14,16,19-21H2,1H3
• InChIKey: IJTGECOXMGFZGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9567668
• LogD (pH = 7.4): 1.9071554
• Log P: 4.6200976
• 摩尔折射率: 136.5766 cm^3
• 极化性: 49.189873 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.47
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8