(3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 517915
• 分子式: C25H31FN4O4
• 平均质量: 470.5364432
• 单一同位素质量: 470.23293371
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)COc2cc(F)ccc2)Cc2ccc(cc2)O)CCN1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc(cc1)O)NCCN1CCNC1=O
• InChI: InChI=1S/C25H31FN4O4/c26-21-2-1-3-23(13-21)34-17-19-12-20(24(32)27-8-10-30-11-9-28-25(30)33)16-29(15-19)14-18-4-6-22(31)7-5-18/h1-7,13,19-20,31H,8-12,14-17H2,(H,27,32)(H,28,33)/t19-,20+/m0/s1
• InChIKey: WTTXESLCMBAKJX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(4-hydroxybenzyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.560014
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3425598
• LogD (pH = 7.4): 0.36520872
• Log P: 1.3742884
• 摩尔折射率: 126.2009 cm^3
• 极化性: 48.463745 Å^3
• 极化表面积: 94.14 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: 5
• 质子供体: 3
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 9