1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 771213
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1cnn(c1)CCCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCCn1cncn1
• InChI: InChI=1S/C20H27N5O/c26-20(6-3-9-25-16-21-15-22-25)24-12-10-23(11-13-24)19-8-7-17-4-1-2-5-18(17)14-19/h1-2,4-5,15-16,19H,3,6-14H2
• InChIKey: YJROLFFBWXRIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): -0.52450514
• LogD (pH = 7.4): 1.208948
• Log P: 1.7631311
• 摩尔折射率: 114.2886 cm^3
• 极化性: 39.068436 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5