N-(4-chloro-3-methylphenyl)-2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]acetamide

• ChemBase编号: 577109
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(CN(CC(=O)Nc2cc(c(cc2)Cl)C)CC1)CCO)CC1CC1
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)CC(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-14-10-16(4-5-18(14)20)21-19(25)13-22-7-8-23(11-15-2-3-15)17(12-22)6-9-24/h4-5,10,15,17,24H,2-3,6-9,11-13H2,1H3,(H,21,25)
• InChIKey: YXGRQPDYBYRWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.465066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5693673
• LogD (pH = 7.4): 1.1874408
• Log P: 2.2772424
• 摩尔折射率: 103.016 cm^3
• 极化性: 39.46796 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7