(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 396938
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)N1CCCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H37N3O2/c33-28(30-27-13-12-23-10-7-11-24(23)19-27)25-18-26(29(34)32-15-5-2-6-16-32)21-31(20-25)17-14-22-8-3-1-4-9-22/h1,3-4,8-9,12-13,19,25-26H,2,5-7,10-11,14-18,20-21H2,(H,30,33)/t25-,26+/m1/s1
• InChIKey: OWRLPYACDXGQFS-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(1-piperidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.282772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3539557
• LogD (pH = 7.4): 2.624535
• Log P: 4.7437367
• 摩尔折射率: 138.5856 cm^3
• 极化性: 52.75219 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.1
• LOG S: -6.01
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6