2-cyclopentyl-1-[4-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 599699
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(C(=O)CC2CCCC2)CCC(Oc2cc(CN(Cc3nccnc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C25H34N4O2/c1-28(19-22-17-26-11-12-27-22)18-21-7-4-8-24(15-21)31-23-9-13-29(14-10-23)25(30)16-20-5-2-3-6-20/h4,7-8,11-12,15,17,20,23H,2-3,5-6,9-10,13-14,16,18-19H2,1H3
• InChIKey: IDYHWKSODXLJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: (3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)methyl(2-pyrazinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1629758
• LogD (pH = 7.4): 2.1827455
• Log P: 2.238807
• 摩尔折射率: 121.7391 cm^3
• 极化性: 47.70178 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8