N3-(5-hydroxy-4,4-dimethylpentyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 762174
• 分子式: C16H31N3O3
• 平均质量: 313.43564
• 单一同位素质量: 313.23654187
• SMILES: C(=O)(N1CC(C(=O)NCCCC(CO)(C)C)CCC1)N(C)C
• Canonical SMILES: OCC(CCCNC(=O)C1CCCN(C1)C(=O)N(C)C)(C)C
• InChI: InChI=1S/C16H31N3O3/c1-16(2,12-20)8-6-9-17-14(21)13-7-5-10-19(11-13)15(22)18(3)4/h13,20H,5-12H2,1-4H3,(H,17,21)
• InChIKey: VXRWRTCIKXCGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(5-hydroxy-4,4-dimethylpentyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-(5-hydroxy-4,4-dimethylpentyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-(5-hydroxy-4,4-dimethylpentyl)-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 16.007998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25138444
• LogD (pH = 7.4): 0.2513847
• Log P: 0.2513847
• 摩尔折射率: 86.9492 cm^3
• 极化性: 33.666286 Å^3
• 极化表面积: 72.88 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: 1.09
• LOG S: -2.42
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6