N-(diphenylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 524041
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)CCC(C(=O)NC(c2ccccc2)c2ccccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O3/c29-23-12-11-22(19-28(23)14-13-27-15-17-31-18-16-27)25(30)26-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22,24H,11-19H2,(H,26,30)
• InChIKey: UQFSXFIEGGEZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(diphenylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(diphenylmethyl)-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 47.03418 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.388235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3130232
• LogD (pH = 7.4): 2.15823
• Log P: 2.1928782
• 摩尔折射率: 120.5494 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.55