2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(cyclopropylmethyl)-N-propylacetamide

• ChemBase编号: 758307
• 分子式: C20H27ClFN3O2
• 平均质量: 395.8986832
• 单一同位素质量: 395.17758302
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)CC1CC1
• InChI: InChI=1S/C20H27ClFN3O2/c1-2-8-25(12-14-3-4-14)19(26)11-18-20(27)23-7-9-24(18)13-15-5-6-16(22)10-17(15)21/h5-6,10,14,18H,2-4,7-9,11-13H2,1H3,(H,23,27)
• InChIKey: FSIDJLPDLUHXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(cyclopropylmethyl)-N-propylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(cyclopropylmethyl)-N-propylacetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(cyclopropylmethyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 13.000496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4720364
• LogD (pH = 7.4): 2.6097732
• Log P: 2.6118505
• 摩尔折射率: 103.8159 cm^3
• 极化性: 40.174305 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -1.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6