N4-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 386970
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(N1CCC(C(=O)NCC(COc2c(cc(cc2)C)C)O)CC1)N(C)C
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H31N3O4/c1-14-5-6-18(15(2)11-14)27-13-17(24)12-21-19(25)16-7-9-23(10-8-16)20(26)22(3)4/h5-6,11,16-17,24H,7-10,12-13H2,1-4H3,(H,21,25)
• InChIKey: KJBVZASWDADSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.0586405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0612717
• LogD (pH = 7.4): 1.0612718
• Log P: 1.0612719
• 摩尔折射率: 104.4273 cm^3
• 极化性: 40.10156 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.15
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6