1-[4-(benzyloxy)butanoyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 761254
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCCOCc1ccccc1)NC1CC1
• InChI: InChI=1S/C19H27N3O3/c23-18(7-4-12-25-14-15-5-2-1-3-6-15)22-11-10-20-13-17(22)19(24)21-16-8-9-16/h1-3,5-6,16-17,20H,4,7-14H2,(H,21,24)
• InChIKey: OLAMQYKKXDTCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)butanoyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 1-[4-(benzyloxy)butanoyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 1-[4-(benzyloxy)butanoyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.273755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0434233
• LogD (pH = 7.4): 0.36272272
• Log P: 0.52939856
• 摩尔折射率: 95.2951 cm^3
• 极化性: 37.448082 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8