{1-[(3-chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 862563
• 分子式: C20H23ClFNO
• 平均质量: 347.8541232
• 单一同位素质量: 347.14522026
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23ClFNO/c21-18-4-1-3-17(11-18)13-23-10-2-9-20(14-23,15-24)12-16-5-7-19(22)8-6-16/h1,3-8,11,24H,2,9-10,12-15H2
• InChIKey: YLQPFTRIDWEZPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9273123
• LogD (pH = 7.4): 3.701389
• Log P: 4.5523305
• 摩尔折射率: 97.1043 cm^3
• 极化性: 37.503147 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: 4.49
• LOG S: -4.04
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5