N-(2-methoxy-5-methylphenyl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetamide

• ChemBase编号: 588335
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(CCC(C(=O)NCC(=O)Nc2c(ccc(c2)C)OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)22-9-7-15(8-10-22)19(24)20-12-18(23)21-16-11-14(3)5-6-17(16)25-4/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: BHUJDKAHRJEKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetamide
• IUPAC传统名: 2-[(1-isopropylpiperidin-4-yl)formamido]-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 1-isopropyl-N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.974603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.652923
• LogD (pH = 7.4): -0.33645898
• Log P: 1.7214319
• 摩尔折射率: 100.1226 cm^3
• 极化性: 38.073963 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6