3-(morpholin-4-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 783210
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CC(N2CCOCC2)CCC1)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCOCC1)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-22(25-12-4-5-19(17-25)24-13-15-27-16-14-24)23-18-8-10-21(11-9-18)28-20-6-2-1-3-7-20/h1-3,6-11,19H,4-5,12-17H2,(H,23,26)
• InChIKey: IHCZDPPMQKMTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(morpholin-4-yl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• 别名: 3-(4-morpholinyl)-N-(4-phenoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.879863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7599903
• LogD (pH = 7.4): 2.9908414
• Log P: 3.0907586
• 摩尔折射率: 109.9367 cm^3
• 极化性: 42.1623 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.63
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4