(3S,5R)-1-benzyl-N3-[(3,5-dimethylphenyl)methyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 331010
• 分子式: C29H32FN3O2
• 平均质量: 473.5816832
• 单一同位素质量: 473.2478555
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(cc(c2)C)C)CN(C1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)NCc1cc(C)cc(c1)C
• InChI: InChI=1S/C29H32FN3O2/c1-20-12-21(2)14-23(13-20)16-31-28(34)24-15-25(29(35)32-27-10-8-26(30)9-11-27)19-33(18-24)17-22-6-4-3-5-7-22/h3-14,24-25H,15-19H2,1-2H3,(H,31,34)(H,32,35)/t24-,25+/m0/s1
• InChIKey: YBLDSMKKCBUONR-LOSJGSFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.183282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9960585
• LogD (pH = 7.4): 3.5106392
• Log P: 5.267366
• 摩尔折射率: 138.8221 cm^3
• 极化性: 52.467396 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.56
• LOG S: -6.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7