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

• ChemBase编号: 517062
• 分子式: C23H29FN4S
• 平均质量: 412.5665632
• 单一同位素质量: 412.20969617
• SMILES: n1(c2nccs2)c(CN(CC2CN(CCc3ccc(F)cc3)CCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccn1c1nccs1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4S/c1-26(18-22-5-3-13-28(22)23-25-11-15-29-23)16-20-4-2-12-27(17-20)14-10-19-6-8-21(24)9-7-19/h3,5-9,11,13,15,20H,2,4,10,12,14,16-18H2,1H3
• InChIKey: GUSMWQOTDZYVPT-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-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl{[1-(1,3-thiazol-2-yl)-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): -0.614622
• LogD (pH = 7.4): 2.071886
• Log P: 4.824005
• 摩尔折射率: 128.6666 cm^3
• 极化性: 45.31766 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: 4.27
• LOG S: -3.63
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8