N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-3-methoxypiperidine-1-carboxamide

• ChemBase编号: 344885
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CC(OC)CCC1)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)Nc1cccc(c1)CCC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-20(2)17(22)10-9-14-6-4-7-15(12-14)19-18(23)21-11-5-8-16(13-21)24-3/h4,6-7,12,16H,5,8-11,13H2,1-3H3,(H,19,23)
• InChIKey: UIJIRRPPQHEBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-3-methoxypiperidine-1-carboxamide
• IUPAC传统名: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-3-methoxypiperidine-1-carboxamide
• 别名: N-{3-[3-(dimethylamino)-3-oxopropyl]phenyl}-3-methoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.351195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4660783
• LogD (pH = 7.4): 1.4660778
• Log P: 1.4660783
• 摩尔折射率: 95.17 cm^3
• 极化性: 35.93777 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.24
• LOG S: -3.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5