N-cyclopropyl-4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperazine-2-carboxamide

• ChemBase编号: 343793
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(ncc(s1)CN1CC(C(=O)NC2CC2)NCC1)c1c(C)cccc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cnc(s1)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C19H24N4OS/c1-13-4-2-3-5-16(13)19-21-10-15(25-19)11-23-9-8-20-17(12-23)18(24)22-14-6-7-14/h2-5,10,14,17,20H,6-9,11-12H2,1H3,(H,22,24)
• InChIKey: XTDTUBFJCUTHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.023119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28689685
• LogD (pH = 7.4): 1.4701434
• Log P: 2.2803757
• 摩尔折射率: 110.2514 cm^3
• 极化性: 39.518696 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.68
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5