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

• ChemBase编号: 340754
• 分子式: C25H31FN4
• 平均质量: 406.5388432
• 单一同位素质量: 406.25327523
• SMILES: n1(c(CN(CC2CN(CCc3ccc(F)cc3)CCC2)C)ccc1)c1ncccc1
• Canonical SMILES: CN(Cc1cccn1c1ccccn1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4/c1-28(20-24-7-5-16-30(24)25-8-2-3-14-27-25)18-22-6-4-15-29(19-22)17-13-21-9-11-23(26)12-10-21/h2-3,5,7-12,14,16,22H,4,6,13,15,17-20H2,1H3
• InChIKey: RRUWYLIPENHBIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.597432
• LogD (pH = 7.4): 2.0920396
• Log P: 4.857747
• 摩尔折射率: 132.1415 cm^3
• 极化性: 46.656292 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.09
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8