(4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 363073
• 分子式: C14H21ClN2O2
• 平均质量: 284.78174
• 单一同位素质量: 284.1291556
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C14H21ClN2O2/c1-13(2)9-17(6-5-14(13,3)19)12(18)11-7-10(15)8-16(11)4/h7-8,19H,5-6,9H2,1-4H3/t14-/m0/s1
• InChIKey: ABGRCRAXOJQKPG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6691555
• LogD (pH = 7.4): 1.6691556
• Log P: 1.6691556
• 摩尔折射率: 76.3894 cm^3
• 极化性: 29.172447 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.11
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 1