methyl[(3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl][2-(1H-1,2,4-triazol-1-yl)ethyl]amine

• ChemBase编号: 319531
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: C(=O)(N1CCC(Oc2cc(CN(CCn3ncnc3)C)ccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)C)CCn1cncn1
• InChI: InChI=1S/C25H31N5O2/c1-20-6-8-22(9-7-20)25(31)29-12-10-23(11-13-29)32-24-5-3-4-21(16-24)17-28(2)14-15-30-19-26-18-27-30/h3-9,16,18-19,23H,10-15,17H2,1-2H3
• InChIKey: SOSWDCFXVSSIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl][2-(1H-1,2,4-triazol-1-yl)ethyl]amine
• IUPAC传统名: methyl[(3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl][2-(1,2,4-triazol-1-yl)ethyl]amine
• 别名: N-methyl-N-(3-{[1-(4-methylbenzoyl)-4-piperidinyl]oxy}benzyl)-2-(1H-1,2,4-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32282117
• LogD (pH = 7.4): 2.0965114
• Log P: 2.9213288
• 摩尔折射率: 138.6644 cm^3
• 极化性: 48.00267 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8