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

• ChemBase编号: 657743
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCN2CCOCC2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCN1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c27-21(24-6-7-26-8-10-29-11-9-26)18-12-19(15-23-14-18)22(28)25-20-5-4-16-2-1-3-17(16)13-20/h4-5,13,18-19,23H,1-3,6-12,14-15H2,(H,24,27)(H,25,28)/t18-,19+/m0/s1
• InChIKey: RVSZRBHMKRVEBN-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.260681
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6628628
• LogD (pH = 7.4): -0.5066336
• Log P: 1.0736566
• 摩尔折射率: 113.9782 cm^3
• 极化性: 43.607037 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.62
• LOG S: -2.31
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6