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

• ChemBase编号: 828606
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN2CCOCC2)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCN1CCOCC1
• InChI: InChI=1S/C29H38N4O3/c34-28(30-11-12-32-13-15-36-16-14-32)25-17-26(21-33(20-25)19-22-5-2-1-3-6-22)29(35)31-27-10-9-23-7-4-8-24(23)18-27/h1-3,5-6,9-10,18,25-26H,4,7-8,11-17,19-21H2,(H,30,34)(H,31,35)/t25-,26+/m0/s1
• InChIKey: RWSDAYCYVHWMHO-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(morpholin-4-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(morpholin-4-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-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: 14.263755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.80446243
• LogD (pH = 7.4): 1.3722612
• Log P: 3.1811776
• 摩尔折射率: 143.8855 cm^3
• 极化性: 55.03631 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: 4.95
• LOG S: -3.47
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8