N3-[3-(2,4-dimethylphenoxy)propyl]-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 492249
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1CC(C(=O)N(CCCOc2c(cc(cc2)C)C)C)CCC1)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCN(C(=O)C1CCCN(C1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-16-9-10-19(17(2)14-16)27-13-7-11-23(5)20(25)18-8-6-12-24(15-18)21(26)22(3)4/h9-10,14,18H,6-8,11-13,15H2,1-5H3
• InChIKey: DRMMHEOOOKUESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[3-(2,4-dimethylphenoxy)propyl]-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[3-(2,4-dimethylphenoxy)propyl]-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(2,4-dimethylphenoxy)propyl]-N~1~,N~1~,N~3~-trimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.1311498
• LogD (pH = 7.4): 2.1311502
• Log P: 2.1311502
• 摩尔折射率: 108.0729 cm^3
• 极化性: 41.302303 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.93
• LOG S: -4.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0