1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 652094
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)CCc2ccncc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CCc1ccncc1
• InChI: InChI=1S/C16H24N2O2/c1-15(2)12-18(11-8-16(15,3)20)14(19)5-4-13-6-9-17-10-7-13/h6-7,9-10,20H,4-5,8,11-12H2,1-3H3/t16-/m0/s1
• InChIKey: AHMNZHVMPULYPR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (4S*)-3,3,4-trimethyl-1-(3-pyridin-4-ylpropanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9320453
• LogD (pH = 7.4): 1.0468702
• Log P: 1.0486113
• 摩尔折射率: 78.5471 cm^3
• 极化性: 30.782513 Å^3
• 极化表面积: 53.43 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: 1.51
• LOG S: -1.21
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3