N-{4-chloro-3-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 684521
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N1CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(ccc1Cl)NC(=O)C)CC(C)C
• InChI: InChI=1S/C19H27ClN2O3/c1-13(2)10-19(12-23)7-4-8-22(11-19)18(25)16-9-15(21-14(3)24)5-6-17(16)20/h5-6,9,13,23H,4,7-8,10-12H2,1-3H3,(H,21,24)
• InChIKey: FIDYMBVKUYGLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-chloro-3-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-chloro-3-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carbonyl]phenyl}acetamide
• 别名: N-(4-chloro-3-{[3-(hydroxymethyl)-3-isobutylpiperidin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.973068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6017182
• LogD (pH = 7.4): 2.6017182
• Log P: 2.6017184
• 摩尔折射率: 101.1346 cm^3
• 极化性: 38.25447 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.62
• LOG S: -4.11
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5