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

• ChemBase编号: 586701
• 分子式: C21H24FN3OS
• 平均质量: 385.4981632
• 单一同位素质量: 385.16241162
• SMILES: n1(c2nccs2)c(CN2CC(Cc3ccc(F)cc3)(CO)CCC2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccn1c1nccs1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3OS/c22-18-6-4-17(5-7-18)13-21(16-26)8-2-10-24(15-21)14-19-3-1-11-25(19)20-23-9-12-27-20/h1,3-7,9,11-12,26H,2,8,10,13-16H2
• InChIKey: GXIVRHXBOCCODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(4-fluorobenzyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.487111
• LogD (pH = 7.4): 3.2605371
• Log P: 4.172848
• 摩尔折射率: 116.6111 cm^3
• 极化性: 40.739235 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.65
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6