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

• ChemBase编号: 736738
• 分子式: C32H32FN3O2
• 平均质量: 509.6137832
• 单一同位素质量: 509.2478555
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCc2ccccc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C32H32FN3O2/c33-29-12-14-30(15-13-29)35-32(38)28-19-27(31(37)34-17-16-23-6-2-1-3-7-23)21-36(22-28)20-24-10-11-25-8-4-5-9-26(25)18-24/h1-15,18,27-28H,16-17,19-22H2,(H,34,37)(H,35,38)/t27-,28+/m0/s1
• InChIKey: DPNPZXKJDPHUKH-WUFINQPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1907392
• LogD (pH = 7.4): 3.6142163
• Log P: 5.518661
• 摩尔折射率: 149.9449 cm^3
• 极化性: 58.3079 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 7.0
• LOG S: -6.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8