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

• ChemBase编号: 734672
• 分子式: C32H37N3O2
• 平均质量: 495.65508
• 单一同位素质量: 495.28857744
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)N1CCCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C32H37N3O2/c36-31(33-30-14-13-25-9-6-10-27(25)19-30)28-18-29(32(37)35-15-4-1-5-16-35)22-34(21-28)20-23-11-12-24-7-2-3-8-26(24)17-23/h2-3,7-8,11-14,17,19,28-29H,1,4-6,9-10,15-16,18,20-22H2,(H,33,36)/t28-,29+/m1/s1
• InChIKey: VGWAHSDAWZGYGT-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.282759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0911942
• LogD (pH = 7.4): 3.460906
• Log P: 5.4445524
• 摩尔折射率: 150.2808 cm^3
• 极化性: 58.528275 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.96
• LOG S: -6.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5