(3R,5S)-N-(2-hydroxyethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 509754
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: [C@H]1(C(=O)NCCO)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: OCCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c25-11-7-22-21(26)20-14-19(15-23-9-12-27-13-10-23)16-24(17-20)8-6-18-4-2-1-3-5-18/h1-5,19-20,25H,6-17H2,(H,22,26)/t19-,20-/m1/s1
• InChIKey: MYILJTQXUISUSK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2-hydroxyethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2-hydroxyethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2-hydroxyethyl)-5-(4-morpholinylmethyl)-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.390996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3342803
• LogD (pH = 7.4): -1.8440454
• Log P: 0.6190503
• 摩尔折射率: 107.6976 cm^3
• 极化性: 41.990295 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.07
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8