N-[2-(4-chlorophenyl)ethyl]-2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 369534
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(n(ccn1)C)C1CCN(CC(=O)NCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)c1nccn1C)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-23-13-10-22-19(23)16-7-11-24(12-8-16)14-18(25)21-9-6-15-2-4-17(20)5-3-15/h2-5,10,13,16H,6-9,11-12,14H2,1H3,(H,21,25)
• InChIKey: JMPKYJKKEDQNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.880678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5031599
• LogD (pH = 7.4): 1.8021787
• Log P: 2.2000382
• 摩尔折射率: 101.0524 cm^3
• 极化性: 38.862854 Å^3
• 极化表面积: 50.16 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: 2.62
• LOG S: -4.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6