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

• ChemBase编号: 474895
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN2CCOCC2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCCN1CCOCC1)C
• InChI: InChI=1S/C27H42N4O3/c1-20(2)17-31-18-23(26(32)28-9-4-10-30-11-13-34-14-12-30)15-24(19-31)27(33)29-25-8-7-21-5-3-6-22(21)16-25/h7-8,16,20,23-24H,3-6,9-15,17-19H2,1-2H3,(H,28,32)(H,29,33)/t23-,24+/m0/s1
• InChIKey: KMCYXMPPNDNKLX-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.269328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.204804
• LogD (pH = 7.4): 0.130603
• Log P: 2.7609675
• 摩尔折射率: 137.8825 cm^3
• 极化性: 52.809425 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: 4.85
• LOG S: -3.67
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8