N-cyclopropyl-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 680614
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H27N3O3/c1-2-24-17-6-3-13(9-14(17)12-22)10-21-8-7-19-16(11-21)18(23)20-15-4-5-15/h3,6,9,15-16,19,22H,2,4-5,7-8,10-12H2,1H3,(H,20,23)
• InChIKey: HULQTRQDNQCCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[4-ethoxy-3-(hydroxymethyl)benzyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.52373
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1507034
• LogD (pH = 7.4): -0.39562187
• Log P: 0.38273874
• 摩尔折射率: 93.1438 cm^3
• 极化性: 36.519043 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.93
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7