(3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(naphthalen-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 518970
• 分子式: C29H35N5O3
• 平均质量: 501.6199
• 单一同位素质量: 501.27399001
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)COc2cnc(cc2)C)Cc2cc3c(cc2)cccc3)CCN1
• Canonical SMILES: Cc1ccc(cn1)OC[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C29H35N5O3/c1-21-6-9-27(16-32-21)37-20-23-15-26(28(35)30-10-12-34-13-11-31-29(34)36)19-33(18-23)17-22-7-8-24-4-2-3-5-25(24)14-22/h2-9,14,16,23,26H,10-13,15,17-20H2,1H3,(H,30,35)(H,31,36)/t23-,26+/m0/s1
• InChIKey: WXIOJDHDDOYLMX-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(naphthalen-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(naphthalen-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-1-(2-naphthylmethyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.755801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6861615
• LogD (pH = 7.4): -0.023966564
• Log P: 1.7317157
• 摩尔折射率: 142.8884 cm^3
• 极化性: 56.531067 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -5.59
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 9