{3-[(3-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 459432
• 分子式: C20H23ClFNO
• 平均质量: 347.8541232
• 单一同位素质量: 347.14522026
• SMILES: N1(Cc2c(F)cccc2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClFNO/c21-18-7-3-5-16(11-18)12-20(15-24)9-4-10-23(14-20)13-17-6-1-2-8-19(17)22/h1-3,5-8,11,24H,4,9-10,12-15H2
• InChIKey: CDUBNQKRKHMBBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9221272
• LogD (pH = 7.4): 3.6962419
• Log P: 4.5523305
• 摩尔折射率: 97.1043 cm^3
• 极化性: 37.50264 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: -4.0
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5