N3-[3-(4-hydroxyphenyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 850323
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CC(C(=O)NCCCc2ccc(cc2)O)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C18H27N3O3/c1-20(2)18(24)21-12-4-6-15(13-21)17(23)19-11-3-5-14-7-9-16(22)10-8-14/h7-10,15,22H,3-6,11-13H2,1-2H3,(H,19,23)
• InChIKey: LVYWJEZKXMBKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[3-(4-hydroxyphenyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[3-(4-hydroxyphenyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(4-hydroxyphenyl)propyl]-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 9.5056095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3307167
• LogD (pH = 7.4): 1.3273872
• Log P: 1.3307596
• 摩尔折射率: 93.6257 cm^3
• 极化性: 35.864834 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.2
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5