2-(2-chloro-6-methoxy-4-{[3-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 739551
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: c1(c(cc(cc1OC)CN1CC(COC)CCC1)Cl)OCC(=O)N
• Canonical SMILES: COCC1CCCN(C1)Cc1cc(Cl)c(c(c1)OC)OCC(=O)N
• InChI: InChI=1S/C17H25ClN2O4/c1-22-10-12-4-3-5-20(8-12)9-13-6-14(18)17(15(7-13)23-2)24-11-16(19)21/h6-7,12H,3-5,8-11H2,1-2H3,(H2,19,21)
• InChIKey: WSWKOPTYOAWJRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxy-4-{[3-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-6-methoxy-4-{[3-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-6-methoxy-4-{[3-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.324178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99600154
• LogD (pH = 7.4): 0.7471463
• Log P: 1.337729
• 摩尔折射率: 93.4334 cm^3
• 极化性: 36.56701 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 8