(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-(2-hydroxyethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 676660
• 分子式: C24H30FN3O5
• 平均质量: 459.5105032
• 单一同位素质量: 459.2169493
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCO)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCCNC(=O)[C@@H]1CN(Cc2ccc(c(c2)OC)OC)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3O5/c1-32-21-8-3-16(11-22(21)33-2)13-28-14-17(23(30)26-9-10-29)12-18(15-28)24(31)27-20-6-4-19(25)5-7-20/h3-8,11,17-18,29H,9-10,12-15H2,1-2H3,(H,26,30)(H,27,31)/t17-,18+/m0/s1
• InChIKey: ICRHOPNGPJAORR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-(2-hydroxyethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-(2-hydroxyethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-(4-fluorophenyl)-N'-(2-hydroxyethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.083999
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.387566
• LogD (pH = 7.4): 0.35863924
• Log P: 1.5106055
• 摩尔折射率: 123.3458 cm^3
• 极化性: 46.9067 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.06
• LOG S: -2.29
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7