2-[2-chloro-4-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 863366
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: N1(Cc2cc(c(OCC(=O)N)cc2)Cl)CCC(C(N(C)C)C)CC1
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C18H28ClN3O2/c1-13(21(2)3)15-6-8-22(9-7-15)11-14-4-5-17(16(19)10-14)24-12-18(20)23/h4-5,10,13,15H,6-9,11-12H2,1-3H3,(H2,20,23)
• InChIKey: CNPRISWFZGABLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0300694
• LogD (pH = 7.4): -1.5669913
• Log P: 1.9360386
• 摩尔折射率: 98.4634 cm^3
• 极化性: 38.517643 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7