(3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 756597
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCNC(=O)C)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C28H31FN4O3/c1-19(34)30-12-13-31-27(35)23-15-24(28(36)32-26-10-8-25(29)9-11-26)18-33(17-23)16-20-6-7-21-4-2-3-5-22(21)14-20/h2-11,14,23-24H,12-13,15-18H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t23-,24+/m0/s1
• InChIKey: VGSDQOMKDFTVID-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-[2-(acetylamino)ethyl]-N'-(4-fluorophenyl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.161271
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8005323
• LogD (pH = 7.4): 0.62294495
• Log P: 2.5273895
• 摩尔折射率: 137.9709 cm^3
• 极化性: 53.578236 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: 4.54
• LOG S: -4.09
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8