4-(morpholin-4-yl)-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 544427
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(25-12-10-19(11-13-25)24-14-16-27-17-15-24)23-21-9-5-4-8-20(21)18-6-2-1-3-7-18/h1-9,19H,10-17H2,(H,23,26)
• InChIKey: COOFSELBQDSEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(morpholin-4-yl)-N-(2-phenylphenyl)piperidine-1-carboxamide
• 别名: N-biphenyl-2-yl-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.783269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90195584
• LogD (pH = 7.4): 2.4877994
• Log P: 2.7802937
• 摩尔折射率: 109.0529 cm^3
• 极化性: 42.811466 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3