1-(4-{[1-(3-methylbutyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 839338
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: N1(C(=O)C)CCN(CC2=CCCN(C2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1CCC=C(C1)CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C17H31N3O/c1-15(2)6-8-18-7-4-5-17(13-18)14-19-9-11-20(12-10-19)16(3)21/h5,15H,4,6-14H2,1-3H3
• InChIKey: KMGJDWDPOKDPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(3-methylbutyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(3-methylbutyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(3-methylbutyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5616567
• LogD (pH = 7.4): -1.171609
• Log P: 1.19079
• 摩尔折射率: 89.6197 cm^3
• 极化性: 34.6112 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5