1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 432652
• 分子式: C17H25ClFNO
• 平均质量: 313.8379032
• 单一同位素质量: 313.16087033
• SMILES: c1(c(cc(cc1)F)Cl)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1ccc(cc1Cl)F)O)C
• InChI: InChI=1S/C17H25ClFNO/c1-12(2)9-17(21)13-5-7-20(8-6-13)11-14-3-4-15(19)10-16(14)18/h3-4,10,12-13,17,21H,5-9,11H2,1-2H3
• InChIKey: LAXSFRQVBBRGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-[1-(2-chloro-4-fluorobenzyl)-4-piperidinyl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2610474
• LogD (pH = 7.4): 3.8325508
• Log P: 4.110735
• 摩尔折射率: 86.2566 cm^3
• 极化性: 33.527683 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.5
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5