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

• ChemBase编号: 680785
• 分子式: C23H35FN4O3
• 平均质量: 434.5474032
• 单一同位素质量: 434.26931922
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCN2CCOCC2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C23H35FN4O3/c1-17(2)14-28-15-18(22(29)25-7-8-27-9-11-31-12-10-27)13-19(16-28)23(30)26-21-5-3-20(24)4-6-21/h3-6,17-19H,7-16H2,1-2H3,(H,25,29)(H,26,30)/t18-,19+/m0/s1
• InChIKey: AZOCOIICLCZISW-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.189913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3121474
• LogD (pH = 7.4): -0.62091714
• Log P: 1.836024
• 摩尔折射率: 120.3523 cm^3
• 极化性: 46.006596 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 4.1
• LOG S: -2.49
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7