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

• ChemBase编号: 530121
• 分子式: C31H42N4O5
• 平均质量: 550.68898
• 单一同位素质量: 550.31552046
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN2CCOCC2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C31H42N4O5/c1-38-28-9-6-22(16-29(28)39-2)19-35-20-25(30(36)32-10-11-34-12-14-40-15-13-34)17-26(21-35)31(37)33-27-8-7-23-4-3-5-24(23)18-27/h6-9,16,18,25-26H,3-5,10-15,17,19-21H2,1-2H3,(H,32,36)(H,33,37)/t25-,26+/m0/s1
• InChIKey: DINVNCMTCHXWMP-IZZNHLLZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 156.8119 cm^3
• 极化性: 60.076355 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 14.237651
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7687116
• LogD (pH = 7.4): 1.648612
• Log P: 2.8658352

Provided by Chembridge

• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 2
• Log P: 4.61
• LOG S: -2.84