[(3S,5R)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 792130
• 分子式: C17H26F2N2O2
• 平均质量: 328.3973464
• 单一同位素质量: 328.19623452
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1cc(c(c(c1)F)OC)F
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1cc(F)c(c(c1)F)OC
• InChI: InChI=1S/C17H26F2N2O2/c1-20(2)7-13-4-14(11-22)10-21(9-13)8-12-5-15(18)17(23-3)16(19)6-12/h5-6,13-14,22H,4,7-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: PCDROPTZGXEJPA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(3,5-difluoro-4-methoxybenzyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5739384
• LogD (pH = 7.4): -0.9514787
• Log P: 1.5411897
• 摩尔折射率: 87.9685 cm^3
• 极化性: 33.5558 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.44
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6