1-methyl-4-[(2-{[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]oxy}phenyl)methyl]piperazine

• ChemBase编号: 679060
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(c1cnc(Oc2c(CN3CCN(CC3)C)cccc2)cc1)N1CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ccc(cn1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-24-12-14-25(15-13-24)17-19-6-2-3-7-20(19)28-21-9-8-18(16-23-21)22(27)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15,17H2,1H3
• InChIKey: KOGSONGFPHTERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(2-{[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]oxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(2-{[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]oxy}phenyl)methyl]piperazine
• 别名: 1-methyl-4-(2-{[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]oxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18548623
• LogD (pH = 7.4): 1.584653
• Log P: 2.3426244
• 摩尔折射率: 111.461 cm^3
• 极化性: 42.601063 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.56
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5