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

• ChemBase编号: 402963
• 分子式: C14H25NO2
• 平均质量: 239.3538
• 单一同位素质量: 239.18852905
• SMILES: N1(C(=O)CCC2CC2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CCC1CC1
• InChI: InChI=1S/C14H25NO2/c1-13(2)10-15(9-8-14(13,3)17)12(16)7-6-11-4-5-11/h11,17H,4-10H2,1-3H3/t14-/m0/s1
• InChIKey: RLTFPXYBYPUTNU-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]propan-1-one
• 别名: (4S)-1-(3-cyclopropylpropanoyl)-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.503913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4003403
• LogD (pH = 7.4): 1.4003415
• Log P: 1.4003416
• 摩尔折射率: 67.9564 cm^3
• 极化性: 26.885025 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.83
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3