(3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 822652
• 分子式: C27H36FN3O2
• 平均质量: 453.5920432
• 单一同位素质量: 453.27915563
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1)NCCC1CCCN1C
• InChI: InChI=1S/C27H36FN3O2/c1-30-14-6-10-25(30)12-13-29-27(32)23-15-22(20-33-26-11-5-9-24(28)16-26)18-31(19-23)17-21-7-3-2-4-8-21/h2-5,7-9,11,16,22-23,25H,6,10,12-15,17-20H2,1H3,(H,29,32)/t22-,23+,25?/m0/s1
• InChIKey: ULCOVSWLKIYMLA-YGHPRADISA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-5-[(3-fluorophenoxy)methyl]-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.248535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9948766
• LogD (pH = 7.4): -0.0076253396
• Log P: 3.5512674
• 摩尔折射率: 130.421 cm^3
• 极化性: 50.67456 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -3.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9