(3R,5S)-N-cyclopentyl-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 724080
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: [C@H]1(C(=O)NC2CCCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc(cc1)O)NC1CCCC1
• InChI: InChI=1S/C25H31FN2O3/c26-21-4-3-7-24(13-21)31-17-19-12-20(25(30)27-22-5-1-2-6-22)16-28(15-19)14-18-8-10-23(29)11-9-18/h3-4,7-11,13,19-20,22,29H,1-2,5-6,12,14-17H2,(H,27,30)/t19-,20+/m0/s1
• InChIKey: OVZFTCXEWZTXOR-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-cyclopentyl-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-cyclopentyl-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-cyclopentyl-5-[(3-fluorophenoxy)methyl]-1-(4-hydroxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.553718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0779784
• LogD (pH = 7.4): 2.7968342
• Log P: 3.7786522
• 摩尔折射率: 118.7194 cm^3
• 极化性: 46.073223 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.68
• LOG S: -4.66
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7