N-(2-{1-[2-(2-chloro-5-methylphenoxy)-2-methylpropanoyl]piperidin-4-yl}ethyl)acetamide

• ChemBase编号: 453826
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: C(=O)(N1CCC(CC1)CCNC(=O)C)C(Oc1c(ccc(c1)C)Cl)(C)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)C(Oc1cc(C)ccc1Cl)(C)C
• InChI: InChI=1S/C20H29ClN2O3/c1-14-5-6-17(21)18(13-14)26-20(3,4)19(25)23-11-8-16(9-12-23)7-10-22-15(2)24/h5-6,13,16H,7-12H2,1-4H3,(H,22,24)
• InChIKey: OIPOHCMGLQMZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(2-chloro-5-methylphenoxy)-2-methylpropanoyl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[2-(2-chloro-5-methylphenoxy)-2-methylpropanoyl]piperidin-4-yl}ethyl)acetamide
• 别名: N-(2-{1-[2-(2-chloro-5-methylphenoxy)-2-methylpropanoyl]-4-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.811025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9102037
• LogD (pH = 7.4): 2.9102037
• Log P: 2.9102037
• 摩尔折射率: 103.5962 cm^3
• 极化性: 40.296955 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.65
• LOG S: -3.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6