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

• ChemBase编号: 380875
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: c1(c(cc(CN2C(COC)CCCC2)cc1OC)Cl)OCC(=O)N
• Canonical SMILES: COCC1CCCCN1Cc1cc(Cl)c(c(c1)OC)OCC(=O)N
• InChI: InChI=1S/C17H25ClN2O4/c1-22-10-13-5-3-4-6-20(13)9-12-7-14(18)17(15(8-12)23-2)24-11-16(19)21/h7-8,13H,3-6,9-11H2,1-2H3,(H2,19,21)
• InChIKey: UPXQWZHBOHLIAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3241625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24019498
• LogD (pH = 7.4): 1.3913643
• Log P: 1.7375431
• 摩尔折射率: 93.0944 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: 1.55
• LOG S: -3.13
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 8