N4-[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 715868
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C18H26N4O4/c1-21(2)18(26)22-9-7-13(8-10-22)17(25)20-15(16(19)24)11-12-3-5-14(23)6-4-12/h3-6,13,15,23H,7-11H2,1-2H3,(H2,19,24)(H,20,25)/t15-/m0/s1
• InChIKey: ZVBNOTCNPIWYAH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[(1S)-2-amino-1-(4-hydroxybenzyl)-2-oxoethyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.503571
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.38676253
• LogD (pH = 7.4): -0.39010745
• Log P: -0.38671952
• 摩尔折射率: 96.8308 cm^3
• 极化性: 37.118706 Å^3
• 极化表面积: 115.97 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: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.63
• 极化表面积: 115.97 Å^2
• 可自由旋转的化学键: 5