2-(morpholin-3-yl)-N-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}acetamide

• ChemBase编号: 404473
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(CC1NCCOC1)NC1CCN(Cc2ccc(c3ccccc3)cc2)CC1
• Canonical SMILES: O=C(CC1NCCOC1)NC1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-24(16-23-18-29-15-12-25-23)26-22-10-13-27(14-11-22)17-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-9,22-23,25H,10-18H2,(H,26,28)
• InChIKey: ARQOUFLTNDZLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}acetamide
• 别名: N-[1-(4-biphenylylmethyl)-4-piperidinyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.931331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1299448
• LogD (pH = 7.4): 0.2943519
• Log P: 2.1786222
• 摩尔折射率: 116.1409 cm^3
• 极化性: 46.913 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.46
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6