2-ethyl-1-(propan-2-yl)-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazine

• ChemBase编号: 427926
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C(CN(CC1)Cc1ccc(OCc2ncccc2)cc1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C22H31N3O/c1-4-21-16-24(13-14-25(21)18(2)3)15-19-8-10-22(11-9-19)26-17-20-7-5-6-12-23-20/h5-12,18,21H,4,13-17H2,1-3H3
• InChIKey: ZBPGHAPXOISVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(propan-2-yl)-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazine
• 别名: 2-ethyl-1-isopropyl-4-[4-(2-pyridinylmethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5632863
• LogD (pH = 7.4): 1.9900967
• Log P: 3.9048438
• 摩尔折射率: 107.1577 cm^3
• 极化性: 42.31503 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.95
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7