(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 683888
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccc(cc1)O
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C28H39N3O3/c1-30(2)14-4-13-29-28(33)25-15-22(18-31(19-25)17-21-7-10-26(32)11-8-21)20-34-27-12-9-23-5-3-6-24(23)16-27/h7-12,16,22,25,32H,3-6,13-15,17-20H2,1-2H3,(H,29,33)/t22-,25+/m0/s1
• InChIKey: QZCJHSGYUFXEQP-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-1-(4-hydroxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.758581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7404826
• LogD (pH = 7.4): 0.3811633
• Log P: 2.935062
• 摩尔折射率: 137.8555 cm^3
• 极化性: 53.320488 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.42
• LOG S: -3.88
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 9