N-{5-chloro-2-[4-(2-propoxyethyl)piperazine-1-carbonyl]phenyl}propanamide

• ChemBase编号: 703620
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: c1(C(=O)N2CCN(CC2)CCOCCC)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1ccc(cc1NC(=O)CC)Cl
• InChI: InChI=1S/C19H28ClN3O3/c1-3-12-26-13-11-22-7-9-23(10-8-22)19(25)16-6-5-15(20)14-17(16)21-18(24)4-2/h5-6,14H,3-4,7-13H2,1-2H3,(H,21,24)
• InChIKey: MAHOZDVAWBLSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-chloro-2-[4-(2-propoxyethyl)piperazine-1-carbonyl]phenyl}propanamide
• IUPAC传统名: N-{5-chloro-2-[4-(2-propoxyethyl)piperazine-1-carbonyl]phenyl}propanamide
• 别名: N-(5-chloro-2-{[4-(2-propoxyethyl)piperazin-1-yl]carbonyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.465966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.982632
• LogD (pH = 7.4): 3.0747213
• Log P: 3.1430035
• 摩尔折射率: 105.5907 cm^3
• 极化性: 39.846012 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8