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

• ChemBase编号: 718212
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)N)CC(C(=O)NCCc2cc(OCCC)ccc2)CCC1
• Canonical SMILES: CCCOc1cccc(c1)CCNC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-2-11-24-16-7-3-5-14(12-16)8-9-20-17(22)15-6-4-10-21(13-15)18(19)23/h3,5,7,12,15H,2,4,6,8-11,13H2,1H3,(H2,19,23)(H,20,22)
• InChIKey: OEHNTGRNRQQQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4640632
• LogD (pH = 7.4): 1.4640633
• Log P: 1.4640633
• 摩尔折射率: 92.9862 cm^3
• 极化性: 35.935112 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.41
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7