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

• ChemBase编号: 765587
• 分子式: C23H25FN2OS
• 平均质量: 396.5208032
• 单一同位素质量: 396.16716265
• SMILES: n1c(csc1CN1CCC(Cc2cc(F)ccc2)(CC1)CO)c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1scc(n1)c1ccccc1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H25FN2OS/c24-20-8-4-5-18(13-20)14-23(17-27)9-11-26(12-10-23)15-22-25-21(16-28-22)19-6-2-1-3-7-19/h1-8,13,16,27H,9-12,14-15,17H2
• InChIKey: CMQILXGZFKXUHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.281605
• LogD (pH = 7.4): 4.0121193
• Log P: 4.557413
• 摩尔折射率: 111.7531 cm^3
• 极化性: 44.369373 Å^3
• 极化表面积: 36.36 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: 4.22
• LOG S: -4.77
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6