N-cyclopropyl-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 746786
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(cc1)c1ccccn1)NC1CC1
• InChI: InChI=1S/C20H24N4O/c25-20(23-17-8-9-17)19-14-24(12-11-22-19)13-15-4-6-16(7-5-15)18-3-1-2-10-21-18/h1-7,10,17,19,22H,8-9,11-14H2,(H,23,25)
• InChIKey: AJEFOFYRMBFAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[4-(2-pyridinyl)benzyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.614779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1354144
• LogD (pH = 7.4): 0.6260455
• Log P: 1.766355
• 摩尔折射率: 97.7234 cm^3
• 极化性: 39.793015 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: 1.14
• LOG S: -2.63
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5