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

• ChemBase编号: 788911
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCCN2CCOCC2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCCN1CCOCC1
• InChI: InChI=1S/C23H34N4O3/c28-22(25-7-2-8-27-9-11-30-12-10-27)19-13-20(16-24-15-19)23(29)26-21-6-5-17-3-1-4-18(17)14-21/h5-6,14,19-20,24H,1-4,7-13,15-16H2,(H,25,28)(H,26,29)/t19-,20+/m0/s1
• InChIKey: STFOJNBESVSUGI-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.264755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4145224
• LogD (pH = 7.4): -0.57181776
• Log P: 1.1336163
• 摩尔折射率: 118.8436 cm^3
• 极化性: 45.446575 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.75
• LOG S: -2.69
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7