(4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 650281
• 分子式: C14H20Cl2N2O
• 平均质量: 303.2274
• 单一同位素质量: 302.09526863
• SMILES: c1(CN2CC([C@](CC2)(O)C)(C)C)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CC[C@](C(C1)(C)C)(C)O)Cl
• InChI: InChI=1S/C14H20Cl2N2O/c1-13(2)9-18(5-4-14(13,3)19)8-10-11(15)6-17-7-12(10)16/h6-7,19H,4-5,8-9H2,1-3H3/t14-/m0/s1
• InChIKey: OWNFQFZNOUFTFY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(3,5-dichloropyridin-4-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

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): 1.1905715
• LogD (pH = 7.4): 2.385016
• Log P: 2.475371
• 摩尔折射率: 79.1752 cm^3
• 极化性: 31.214125 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.7
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2