(3R,5S)-N3-(4-fluorophenyl)-N5-[3-(morpholin-4-yl)propyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 378860
• 分子式: C28H37FN4O3
• 平均质量: 496.6167832
• 单一同位素质量: 496.28496928
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C28H37FN4O3/c29-25-7-9-26(10-8-25)31-28(35)24-19-23(20-33(21-24)14-11-22-5-2-1-3-6-22)27(34)30-12-4-13-32-15-17-36-18-16-32/h1-3,5-10,23-24H,4,11-21H2,(H,30,34)(H,31,35)/t23-,24+/m0/s1
• InChIKey: XMQBGNKVPVISKY-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-[3-(morpholin-4-yl)propyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-[3-(morpholin-4-yl)propyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-N'-[3-(4-morpholinyl)propyl]-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.193063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2186787
• LogD (pH = 7.4): 0.4752484
• Log P: 2.664815
• 摩尔折射率: 140.8411 cm^3
• 极化性: 53.66173 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.79
• LOG S: -3.9
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10