1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 822350
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C19H29NO3/c1-4-16-14-20(13-12-19(16,2)22)18(21)7-5-6-15-8-10-17(23-3)11-9-15/h8-11,16,22H,4-7,12-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: ZQUBSUKWYAAUDP-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (3S*,4R*)-3-ethyl-1-[4-(4-methoxyphenyl)butanoyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7081175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5053978
• LogD (pH = 7.4): 2.505398
• Log P: 2.5053983
• 摩尔折射率: 92.0263 cm^3
• 极化性: 36.04076 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.36
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6