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

• ChemBase编号: 623391
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)CCC(C(=O)NCCC(c2ccccc2)c2ccccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H35N3O3/c31-26-12-11-24(21-30(26)16-15-29-17-19-33-20-18-29)27(32)28-14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,24-25H,11-21H2,(H,28,32)
• InChIKey: PXWWLPFVLPYDPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6828358
• LogD (pH = 7.4): 2.528043
• Log P: 2.562691
• 摩尔折射率: 130.2662 cm^3
• 极化性: 50.7239 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9