N-cyclopropyl-2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 383210
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H21FN4O2/c21-16-3-1-2-14(10-16)12-25-9-8-24(13-19(25)26)18-11-15(6-7-22-18)20(27)23-17-4-5-17/h1-3,6-7,10-11,17H,4-5,8-9,12-13H2,(H,23,27)
• InChIKey: UYRGJNGUFZTDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(3-fluorobenzyl)-3-oxo-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.401436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7634388
• LogD (pH = 7.4): 1.8113497
• Log P: 1.8119986
• 摩尔折射率: 100.3897 cm^3
• 极化性: 37.179848 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -1.24
• LOG S: -2.14
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5