(3R,5S)-N-cyclopentyl-5-(3-fluorophenoxymethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 391821
• 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)NC2CCCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)NC1CCCC1
• InChI: InChI=1S/C29H33FN2O2/c30-26-8-5-11-28(16-26)34-20-22-15-25(29(33)31-27-9-3-4-10-27)19-32(18-22)17-21-12-13-23-6-1-2-7-24(23)14-21/h1-2,5-8,11-14,16,22,25,27H,3-4,9-10,15,17-20H2,(H,31,33)/t22-,25+/m0/s1
• InChIKey: NDVMBFFOAUPVAA-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.08857
• LogD (pH = 7.4): 3.6144588
• Log P: 5.3512774
• 摩尔折射率: 133.1887 cm^3
• 极化性: 52.984478 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.13
• LOG S: -6.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7