N-(2-{1-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]piperidin-4-yl}ethyl)acetamide

• ChemBase编号: 716207
• 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(Oc1cc(c(c(c1)C)Cl)C)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)CCNC(=O)C)Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C20H29ClN2O3/c1-13-11-18(12-14(2)19(13)21)26-15(3)20(25)23-9-6-17(7-10-23)5-8-22-16(4)24/h11-12,15,17H,5-10H2,1-4H3,(H,22,24)
• InChIKey: KYKBSXTWYKYIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]piperidin-4-yl}ethyl)acetamide
• 别名: N-(2-{1-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-4-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.77537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.990859
• LogD (pH = 7.4): 2.9908593
• Log P: 2.9908593
• 摩尔折射率: 103.9241 cm^3
• 极化性: 40.1979 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: 3.07
• LOG S: -4.01
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6