(3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 501045
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC2OCCC2)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)NCC1CCCO1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H35N3O3/c32-27(29-16-26-10-5-13-34-26)23-14-24(19-31(18-23)17-20-6-2-1-3-7-20)28(33)30-25-12-11-21-8-4-9-22(21)15-25/h1-3,6-7,11-12,15,23-24,26H,4-5,8-10,13-14,16-19H2,(H,29,32)(H,30,33)/t23-,24+,26?/m0/s1
• InChIKey: PJYIWMFKQUYDJY-GPTJOGTASA-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-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-N'-(tetrahydro-2-furanylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.259649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.515527
• LogD (pH = 7.4): 2.0122244
• Log P: 3.7996225
• 摩尔折射率: 135.0466 cm^3
• 极化性: 51.667336 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.19
• LOG S: -4.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7