N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 610682
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: c1(c(Cl)cccc1C)OCCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-14-5-3-7-16(19)18(14)23-12-10-20-17(22)9-8-15-6-4-11-21(2)13-15/h3,5,7,15H,4,6,8-13H2,1-2H3,(H,20,22)
• InChIKey: JZUABLCARHEPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.143245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09102734
• LogD (pH = 7.4): 1.4580363
• Log P: 3.1526532
• 摩尔折射率: 94.5862 cm^3
• 极化性: 36.918163 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7