N3-[2-(3-phenoxyphenyl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 506005
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)N)CC(C(=O)NCCc2cc(Oc3ccccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c22-21(26)24-13-5-7-17(15-24)20(25)23-12-11-16-6-4-10-19(14-16)27-18-8-2-1-3-9-18/h1-4,6,8-10,14,17H,5,7,11-13,15H2,(H2,22,26)(H,23,25)
• InChIKey: XYFYQECLDHXKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(3-phenoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(3-phenoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(3-phenoxyphenyl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.257355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2426913
• LogD (pH = 7.4): 2.2426913
• Log P: 2.2426913
• 摩尔折射率: 103.4912 cm^3
• 极化性: 40.052128 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6