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

• ChemBase编号: 721357
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN(C)C)CN(C1)CCc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C28H38N4O2/c1-31(2)16-14-29-27(33)24-17-25(20-32(19-24)15-13-21-7-4-3-5-8-21)28(34)30-26-12-11-22-9-6-10-23(22)18-26/h3-5,7-8,11-12,18,24-25H,6,9-10,13-17,19-20H2,1-2H3,(H,29,33)(H,30,34)/t24-,25+/m0/s1
• InChIKey: GBLLSRCUHHJTJW-LOSJGSFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5826106
• LogD (pH = 7.4): 0.45803353
• Log P: 3.6883392
• 摩尔折射率: 139.566 cm^3
• 极化性: 53.166164 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 5.31
• LOG S: -4.48
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8