{3-[(4-fluorophenyl)methyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 557110
• 分子式: C21H28FN3OS
• 平均质量: 389.5299232
• 单一同位素质量: 389.19371175
• SMILES: c1(ncc(s1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1)N1CCCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(s1)N1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3OS/c22-18-6-4-17(5-7-18)12-21(16-26)8-3-9-24(15-21)14-19-13-23-20(27-19)25-10-1-2-11-25/h4-7,13,26H,1-3,8-12,14-16H2
• InChIKey: SVHJXLNFSOQLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(4-fluorobenzyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.248642
• LogD (pH = 7.4): 3.0217984
• Log P: 3.9376094
• 摩尔折射率: 108.7349 cm^3
• 极化性: 41.204453 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.27
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6