N3-[3-(2,5-dimethylphenoxy)propyl]-N3-methylpiperidine-1,3-dicarboxamide

• ChemBase编号: 629025
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)N)CC(C(=O)N(CCCOc2c(ccc(c2)C)C)C)CCC1
• Canonical SMILES: Cc1ccc(c(c1)OCCCN(C(=O)C1CCCN(C1)C(=O)N)C)C
• InChI: InChI=1S/C19H29N3O3/c1-14-7-8-15(2)17(12-14)25-11-5-9-21(3)18(23)16-6-4-10-22(13-16)19(20)24/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H2,20,24)
• InChIKey: ZMQCFFFZIYEECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[3-(2,5-dimethylphenoxy)propyl]-N3-methylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[3-(2,5-dimethylphenoxy)propyl]-N3-methylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(2,5-dimethylphenoxy)propyl]-N~3~-methyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.874498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6837976
• LogD (pH = 7.4): 1.683798
• Log P: 1.6837981
• 摩尔折射率: 98.2795 cm^3
• 极化性: 37.624702 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6