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

• ChemBase编号: 648811
• 分子式: C28H30FN3O2
• 平均质量: 459.5551032
• 单一同位素质量: 459.23220544
• SMILES: [C@H]1(C(=O)N2CCCC2)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)N1CCCC1
• InChI: InChI=1S/C28H30FN3O2/c29-25-9-11-26(12-10-25)30-27(33)23-16-24(28(34)32-13-3-4-14-32)19-31(18-23)17-20-7-8-21-5-1-2-6-22(21)15-20/h1-2,5-12,15,23-24H,3-4,13-14,16-19H2,(H,30,33)/t23-,24+/m1/s1
• InChIKey: SVLLXOAUUFNJFW-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-(2-naphthylmethyl)-5-(1-pyrrolidinylcarbonyl)-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): 0.79609036
• LogD (pH = 7.4): 2.1975756
• Log P: 4.135
• 摩尔折射率: 133.015 cm^3
• 极化性: 51.64776 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: 5.79
• LOG S: -5.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5