N-(4-carbamoyl-3-chlorophenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 773733
• 分子式: C18H25ClN4O3
• 平均质量: 380.8691
• 单一同位素质量: 380.16151836
• SMILES: C(=O)(N1CC(N(CC2CC2)CC1)CCO)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C18H25ClN4O3/c19-16-9-13(3-4-15(16)17(20)25)21-18(26)23-7-6-22(10-12-1-2-12)14(11-23)5-8-24/h3-4,9,12,14,24H,1-2,5-8,10-11H2,(H2,20,25)(H,21,26)
• InChIKey: WZFVGTZLBANMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoyl-3-chlorophenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-carbamoyl-3-chlorophenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-[4-(aminocarbonyl)-3-chlorophenyl]-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.486498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4761842
• LogD (pH = 7.4): 0.26267555
• Log P: 0.8367694
• 摩尔折射率: 102.0943 cm^3
• 极化性: 38.388718 Å^3
• 极化表面积: 98.9 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: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.63
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 6