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

• ChemBase编号: 573531
• 分子式: C30H34FN3O4
• 平均质量: 519.6070632
• 单一同位素质量: 519.2533348
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCc2ccccc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C30H34FN3O4/c1-37-27-13-8-22(16-28(27)38-2)18-34-19-23(29(35)32-15-14-21-6-4-3-5-7-21)17-24(20-34)30(36)33-26-11-9-25(31)10-12-26/h3-13,16,23-24H,14-15,17-20H2,1-2H3,(H,32,35)(H,33,36)/t23-,24+/m0/s1
• InChIKey: GHJNATBWCJGDPB-BJKOFHAPSA-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-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-(4-fluorophenyl)-N'-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.149967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.31567
• LogD (pH = 7.4): 3.061875
• Log P: 4.213842
• 摩尔折射率: 146.4211 cm^3
• 极化性: 55.824486 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.49
• LOG S: -4.88
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8