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

• ChemBase编号: 406861
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCN2CCOCC2)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C27H35FN4O3/c28-24-6-8-25(9-7-24)30-27(34)23-18-22(26(33)29-11-13-31-14-16-35-17-15-31)19-32(20-23)12-10-21-4-2-1-3-5-21/h1-9,22-23H,10-20H2,(H,29,33)(H,30,34)/t22-,23+/m0/s1
• InChIKey: QGLYPZLQSIVTKX-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4670192
• LogD (pH = 7.4): 0.5404326
• Log P: 2.6048553
• 摩尔折射率: 135.9757 cm^3
• 极化性: 51.822796 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.65
• LOG S: -3.51
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9