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

• ChemBase编号: 841972
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCO)CN(C1)Cc1ccccc1
• Canonical SMILES: OCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C25H31N3O3/c29-12-11-26-24(30)21-13-22(17-28(16-21)15-18-5-2-1-3-6-18)25(31)27-23-10-9-19-7-4-8-20(19)14-23/h1-3,5-6,9-10,14,21-22,29H,4,7-8,11-13,15-17H2,(H,26,30)(H,27,31)/t21-,22+/m0/s1
• InChIKey: OILHSNFQKOAKBY-FCHUYYIVSA-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-hydroxyethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-hydroxyethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-hydroxyethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.238247
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.59316397
• LogD (pH = 7.4): 0.9035332
• Log P: 2.6909316
• 摩尔折射率: 123.0842 cm^3
• 极化性: 46.797413 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 4.02
• LOG S: -3.66
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7