(3R,5S)-5-(3-fluorophenoxymethyl)-N,1-bis(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 379978
• 分子式: C29H33FN2O2
• 平均质量: 460.5829232
• 单一同位素质量: 460.25260653
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C29H33FN2O2/c30-27-12-7-13-28(19-27)34-22-25-18-26(29(33)31-16-14-23-8-3-1-4-9-23)21-32(20-25)17-15-24-10-5-2-6-11-24/h1-13,19,25-26H,14-18,20-22H2,(H,31,33)/t25-,26+/m0/s1
• InChIKey: AHBBRPADRYHWJB-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-N,1-bis(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N,1-bis(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N,1-bis(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.216536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9760957
• LogD (pH = 7.4): 3.3900254
• Log P: 5.308894
• 摩尔折射率: 134.4479 cm^3
• 极化性: 52.036293 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.81
• LOG S: -6.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10