(4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 507099
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COc1ccc(c(c1CN1CC[C@](C(C1)(C)C)(C)O)F)F
• InChI: InChI=1S/C16H23F2NO2/c1-15(2)10-19(8-7-16(15,3)20)9-11-13(21-4)6-5-12(17)14(11)18/h5-6,20H,7-10H2,1-4H3/t16-/m0/s1
• InChIKey: NZHYBCGLOPLDSD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S)-1-(2,3-difluoro-6-methoxybenzyl)-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.160284
• LogD (pH = 7.4): 2.4832714
• Log P: 2.6126866
• 摩尔折射率: 78.6185 cm^3
• 极化性: 30.192608 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.54
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3