1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase编号: 678019
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H25NO4/c1-16(2)12-18(9-8-17(16,3)20)15(19)11-22-14-7-5-6-13(10-14)21-4/h5-7,10,20H,8-9,11-12H2,1-4H3/t17-/m0/s1
• InChIKey: NMZCLWXCJQYGNQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
• 别名: (4S)-1-[(3-methoxyphenoxy)acetyl]-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.5002775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3466076
• LogD (pH = 7.4): 1.3466074
• Log P: 1.3466076
• 摩尔折射率: 83.8064 cm^3
• 极化性: 33.047085 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.09
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4