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

• ChemBase编号: 355113
• 分子式: C25H39N5O5
• 平均质量: 489.60766
• 单一同位素质量: 489.29511937
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)CN2CCOCC2)Cc2cc(c(cc2)OC)OC)CCN1
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C25H39N5O5/c1-33-22-4-3-19(14-23(22)34-2)15-29-17-20(16-28-9-11-35-12-10-28)13-21(18-29)24(31)26-5-7-30-8-6-27-25(30)32/h3-4,14,20-21H,5-13,15-18H2,1-2H3,(H,26,31)(H,27,32)/t20-,21-/m1/s1
• InChIKey: HNNVEZDNDCBAIR-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-(4-morpholinylmethyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.753674
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.043324
• LogD (pH = 7.4): -1.92121
• Log P: -0.33070692
• 摩尔折射率: 133.4714 cm^3
• 极化性: 51.816177 Å^3
• 极化表面积: 95.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.71
• 极化表面积: 95.61 Å^2
• 可自由旋转的化学键: 8