(1-{[2-(difluoromethoxy)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 661910
• 分子式: C22H27F2NO3
• 平均质量: 391.4514864
• 单一同位素质量: 391.19590017
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C22H27F2NO3/c1-27-19-8-4-6-17(12-19)13-22(16-26)10-5-11-25(15-22)14-18-7-2-3-9-20(18)28-21(23)24/h2-4,6-9,12,21,26H,5,10-11,13-16H2,1H3
• InChIKey: CLVOILPJHZOTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(difluoromethoxy)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(difluoromethoxy)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol
• 别名: [1-[2-(difluoromethoxy)benzyl]-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.030265
• LogD (pH = 7.4): 3.783111
• Log P: 4.417
• 摩尔折射率: 105.0184 cm^3
• 极化性: 40.431625 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.59
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7