N-methyl-4-{[4-(piperidin-3-yl)phenyl]formamido}butanamide

• ChemBase编号: 589309
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C17H25N3O2/c1-18-16(21)5-3-11-20-17(22)14-8-6-13(7-9-14)15-4-2-10-19-12-15/h6-9,15,19H,2-5,10-12H2,1H3,(H,18,21)(H,20,22)
• InChIKey: ANJYUJGVAPXPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[4-(piperidin-3-yl)phenyl]formamido}butanamide
• IUPAC传统名: N-methyl-4-{[4-(piperidin-3-yl)phenyl]formamido}butanamide
• 别名: N-[4-(methylamino)-4-oxobutyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.032724
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.567415
• LogD (pH = 7.4): -1.8561236
• Log P: 0.65097153
• 摩尔折射率: 87.635 cm^3
• 极化性: 33.501633 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 0.45
• LOG S: -1.8
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6