(3S,4R)-3-ethyl-1-[3-(2-methoxyphenyl)benzoyl]-4-methylpiperidin-4-ol

• ChemBase编号: 700175
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1)c1ccccc1OC
• InChI: InChI=1S/C22H27NO3/c1-4-18-15-23(13-12-22(18,2)25)21(24)17-9-7-8-16(14-17)19-10-5-6-11-20(19)26-3/h5-11,14,18,25H,4,12-13,15H2,1-3H3/t18-,22+/m0/s1
• InChIKey: XOMWOHRYGUAAHI-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[3-(2-methoxyphenyl)benzoyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[3-(2-methoxyphenyl)benzoyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[(2'-methoxybiphenyl-3-yl)carbonyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2833207
• LogD (pH = 7.4): 3.283321
• Log P: 3.283321
• 摩尔折射率: 103.9091 cm^3
• 极化性: 41.268757 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.32
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4