N-cyclopropyl-4-(3-fluoropyridin-4-yl)piperazine-2-carboxamide

• ChemBase编号: 732678
• 分子式: C13H17FN4O
• 平均质量: 264.2986832
• 单一同位素质量: 264.1386394
• SMILES: N1(c2c(F)cncc2)CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1ccncc1F)NC1CC1
• InChI: InChI=1S/C13H17FN4O/c14-10-7-15-4-3-12(10)18-6-5-16-11(8-18)13(19)17-9-1-2-9/h3-4,7,9,11,16H,1-2,5-6,8H2,(H,17,19)
• InChIKey: NDSYTHJATWHNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3-fluoropyridin-4-yl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-(3-fluoropyridin-4-yl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(3-fluoro-4-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.284229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3637972
• LogD (pH = 7.4): -0.25109088
• Log P: 0.04262841
• 摩尔折射率: 69.0615 cm^3
• 极化性: 26.288237 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.05
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3