1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 613007
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1cnn(c1)CCCC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H25N5O/c1-16-4-2-5-17(12-16)13-21-8-10-22(11-9-21)18(24)6-3-7-23-15-19-14-20-23/h2,4-5,12,14-15H,3,6-11,13H2,1H3
• InChIKey: ANXXKIXZYWDGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(3-methylbenzyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22358876
• LogD (pH = 7.4): 1.2448889
• Log P: 1.443667
• 摩尔折射率: 106.994 cm^3
• 极化性: 36.189365 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6