N-(4-chloro-3-fluorophenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 631528
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: C(=O)(N1CC(N(CC2CC2)CC1)CCO)Nc1cc(c(cc1)Cl)F
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H23ClFN3O2/c18-15-4-3-13(9-16(15)19)20-17(24)22-7-6-21(10-12-1-2-12)14(11-22)5-8-23/h3-4,9,12,14,23H,1-2,5-8,10-11H2,(H,20,24)
• InChIKey: VQTWEIBLOWCFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-fluorophenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-chloro-3-fluorophenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-(4-chloro-3-fluorophenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.919764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19074012
• LogD (pH = 7.4): 1.5495145
• Log P: 2.1288311
• 摩尔折射率: 93.2323 cm^3
• 极化性: 35.231045 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.01
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5