(3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 525625
• 分子式: C26H36FN3O2
• 平均质量: 441.5813432
• 单一同位素质量: 441.27915563
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C26H36FN3O2/c1-29(2)14-7-13-28-26(31)23-16-22(20-32-25-11-6-10-24(27)17-25)18-30(19-23)15-12-21-8-4-3-5-9-21/h3-6,8-11,17,22-23H,7,12-16,18-20H2,1-2H3,(H,28,31)/t22-,23+/m0/s1
• InChIKey: DTLSCONAGKSLPQ-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.278044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.282287
• LogD (pH = 7.4): -0.4371583
• Log P: 3.3743641
• 摩尔折射率: 127.9648 cm^3
• 极化性: 49.487316 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -4.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10