(3S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 562196
• 分子式: C16H23ClFNO2
• 平均质量: 315.8107232
• 单一同位素质量: 315.14013488
• SMILES: c1(c(c(ccc1Cl)OC)F)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1c(Cl)ccc(c1F)OC
• InChI: InChI=1S/C16H23ClFNO2/c1-4-11-9-19(8-7-16(11,2)20)10-12-13(17)5-6-14(21-3)15(12)18/h5-6,11,20H,4,7-10H2,1-3H3/t11-,16+/m0/s1
• InChIKey: OSUBLMQRBQOTTG-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-(6-chloro-2-fluoro-3-methoxybenzyl)-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.2203196
• LogD (pH = 7.4): 2.7689273
• Log P: 3.0262463
• 摩尔折射率: 83.465 cm^3
• 极化性: 32.386684 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.709768
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.64
• LOG S: -2.75
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3