[(3-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 396559
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3nccnc3)C)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClN4O2/c1-29(18-22-16-27-10-11-28-22)17-19-4-2-7-24(14-19)32-23-8-12-30(13-9-23)25(31)20-5-3-6-21(26)15-20/h2-7,10-11,14-16,23H,8-9,12-13,17-18H2,1H3
• InChIKey: CHQJIJMYLXZAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(3-chlorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: (3-{[1-(3-chlorobenzoyl)-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): 1.7636606
• LogD (pH = 7.4): 2.7834294
• Log P: 2.8394911
• 摩尔折射率: 126.0381 cm^3
• 极化性: 48.62073 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.08
• LOG S: -4.14
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7