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

• ChemBase编号: 759571
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCOc1ccccc1
• InChI: InChI=1S/C31H35N3O3/c35-30(32-16-17-37-29-12-5-2-6-13-29)26-18-27(22-34(21-26)20-23-8-3-1-4-9-23)31(36)33-28-15-14-24-10-7-11-25(24)19-28/h1-6,8-9,12-15,19,26-27H,7,10-11,16-18,20-22H2,(H,32,35)(H,33,36)/t26-,27+/m0/s1
• InChIKey: KXJSCXZCPLBJGX-RRPNLBNLSA-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-phenoxyethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-phenoxyethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.256778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7409877
• LogD (pH = 7.4): 3.237685
• Log P: 5.025083
• 摩尔折射率: 147.3441 cm^3
• 极化性: 56.46029 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.58
• LOG S: -5.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9