N-(2-methoxy-5-methylphenyl)-2-[(1-propylpiperidin-4-yl)amino]acetamide

• ChemBase编号: 514231
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(NC(=O)CNC2CCN(CC2)CCC)c(ccc(c1)C)OC
• Canonical SMILES: CCCN1CCC(CC1)NCC(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C18H29N3O2/c1-4-9-21-10-7-15(8-11-21)19-13-18(22)20-16-12-14(2)5-6-17(16)23-3/h5-6,12,15,19H,4,7-11,13H2,1-3H3,(H,20,22)
• InChIKey: KRHAVFYUVHWWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-[(1-propylpiperidin-4-yl)amino]acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-[(1-propylpiperidin-4-yl)amino]acetamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-[(1-propylpiperidin-4-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 12.027053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.724732
• LogD (pH = 7.4): -0.56329656
• Log P: 1.9812933
• 摩尔折射率: 95.2834 cm^3
• 极化性: 36.54879 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.98
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7