(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 773358
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2ccccc2)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1ccccc1
• InChI: InChI=1S/C30H34N4O2/c35-29(32-16-13-22-5-2-1-3-6-22)26-17-27(21-34(20-26)19-23-11-14-31-15-12-23)30(36)33-28-10-9-24-7-4-8-25(24)18-28/h1-3,5-6,9-12,14-15,18,26-27H,4,7-8,13,16-17,19-21H2,(H,32,35)(H,33,36)/t26-,27+/m0/s1
• InChIKey: SGJMVDIFKDPUBI-RRPNLBNLSA-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-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-phenylethyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.256645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1689377
• LogD (pH = 7.4): 2.885293
• Log P: 4.1764956
• 摩尔折射率: 144.0026 cm^3
• 极化性: 54.883842 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.94
• LOG S: -5.75
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8