1-[2-(4-methoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 705747
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(C(=O)NC2CCN(CC2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NC1CCN(CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-23-12-10-18(11-13-23)22-21(26)17-5-8-20(25)24(15-17)14-9-16-3-6-19(27-2)7-4-16/h3-4,6-7,17-18H,5,8-15H2,1-2H3,(H,22,26)
• InChIKey: OGORGHTZGHOHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-(1-methyl-4-piperidinyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.642161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1704378
• LogD (pH = 7.4): -0.43418512
• Log P: 0.76629007
• 摩尔折射率: 105.8423 cm^3
• 极化性: 41.114098 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6