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

• ChemBase编号: 659234
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN(C)C)CN(C1)Cc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C27H36N4O2/c1-30(2)14-13-28-26(32)23-15-24(19-31(18-23)17-20-7-4-3-5-8-20)27(33)29-25-12-11-21-9-6-10-22(21)16-25/h3-5,7-8,11-12,16,23-24H,6,9-10,13-15,17-19H2,1-2H3,(H,28,32)(H,29,33)/t23-,24+/m0/s1
• InChIKey: MRLAHQUFCRKXSG-BJKOFHAPSA-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-(dimethylamino)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(dimethylamino)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(dimethylamino)ethyl]-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.267155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7725601
• LogD (pH = 7.4): 0.4726322
• Log P: 3.399678
• 摩尔折射率: 134.811 cm^3
• 极化性: 51.397568 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 4.99
• LOG S: -3.61
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7