(3R,5S)-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 767438
• 分子式: C29H32FN3O2
• 平均质量: 473.5816832
• 单一同位素质量: 473.2478555
• SMILES: [C@H]1(C(=O)N2CCCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)N1CCCCC1
• InChI: InChI=1S/C29H32FN3O2/c30-26-10-12-27(13-11-26)31-28(34)24-17-25(29(35)33-14-4-1-5-15-33)20-32(19-24)18-21-8-9-22-6-2-3-7-23(22)16-21/h2-3,6-13,16,24-25H,1,4-5,14-15,17-20H2,(H,31,34)/t24-,25+/m1/s1
• InChIKey: YLBVEROVOWXUSG-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)-5-(piperidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-(2-naphthylmethyl)-5-(1-piperidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.221936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2406589
• LogD (pH = 7.4): 2.6421442
• Log P: 4.579569
• 摩尔折射率: 137.616 cm^3
• 极化性: 53.49157 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.35
• LOG S: -5.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5