3-(1-methylpiperidin-2-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 708113
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1cnn(c1)CCN1CCN(C(=O)CCC2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H30N6O/c1-20-7-3-2-4-16(20)5-6-17(24)22-11-8-21(9-12-22)10-13-23-15-18-14-19-23/h14-16H,2-13H2,1H3
• InChIKey: BFIPRBFUODYFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.296285
• LogD (pH = 7.4): -1.9125291
• Log P: 0.1345503
• 摩尔折射率: 107.1715 cm^3
• 极化性: 36.607525 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.13
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6