(3S,4R)-3-ethyl-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-methylpiperidin-4-ol

• ChemBase编号: 402748
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1cccc(c1OCCn1cncc1)OC
• InChI: InChI=1S/C21H31N3O3/c1-4-18-15-24(10-8-21(18,2)25)14-17-6-5-7-19(26-3)20(17)27-13-12-23-11-9-22-16-23/h5-7,9,11,16,18,25H,4,8,10,12-15H2,1-3H3/t18-,21+/m0/s1
• InChIKey: FUFKXPGQGVTYPB-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2956257
• LogD (pH = 7.4): 0.93358135
• Log P: 2.0287554
• 摩尔折射率: 106.8475 cm^3
• 极化性: 41.52159 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.44
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 8