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

• ChemBase编号: 544158
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1ccc(cc1)OCCc1ccccc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(cc1)OCCc1ccccc1)NC1CC1
• InChI: InChI=1S/C23H29N3O2/c27-23(25-20-8-9-20)22-17-26(14-13-24-22)16-19-6-10-21(11-7-19)28-15-12-18-4-2-1-3-5-18/h1-7,10-11,20,22,24H,8-9,12-17H2,(H,25,27)
• InChIKey: QPIFOENMFHJJFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.221494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16672583
• LogD (pH = 7.4): 1.9250146
• Log P: 2.8064148
• 摩尔折射率: 110.9469 cm^3
• 极化性: 43.59029 Å^3
• 极化表面积: 53.6 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: 2.52
• LOG S: -4.12
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8