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

• ChemBase编号: 726202
• 分子式: C24H31FN4S
• 平均质量: 426.5931432
• 单一同位素质量: 426.22534623
• SMILES: n1(c2nccs2)c(CN(CC2CN(CCc3cc(F)ccc3)CCC2)CC)ccc1
• Canonical SMILES: CCN(Cc1cccn1c1nccs1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H31FN4S/c1-2-27(19-23-9-5-13-29(23)24-26-11-15-30-24)17-21-7-4-12-28(18-21)14-10-20-6-3-8-22(25)16-20/h3,5-6,8-9,11,13,15-16,21H,2,4,7,10,12,14,17-19H2,1H3
• InChIKey: VUVZNYJHNUAHSS-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-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-{[1-(1,3-thiazol-2-yl)-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): -0.18340632
• LogD (pH = 7.4): 2.5118732
• Log P: 5.180813
• 摩尔折射率: 133.4152 cm^3
• 极化性: 47.159615 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -3.63
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8