1-(4-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperazin-1-yl)-3-methylbutan-1-one

• ChemBase编号: 702632
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C(=O)CC(C)C)CCN(CC2=CCCN(C2)C2C=CCCC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)CC1=CCCN(C1)C1CCCC=C1)C
• InChI: InChI=1S/C21H35N3O/c1-18(2)15-21(25)23-13-11-22(12-14-23)16-19-7-6-10-24(17-19)20-8-4-3-5-9-20/h4,7-8,18,20H,3,5-6,9-17H2,1-2H3
• InChIKey: KIXFLBMZGNPFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperazin-1-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(4-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}piperazin-1-yl)-3-methylbutan-1-one
• 别名: 1-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-(3-methylbutanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92529005
• LogD (pH = 7.4): 0.8257362
• Log P: 2.605252
• 摩尔折射率: 106.9508 cm^3
• 极化性: 41.017677 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: 2.97
• LOG S: -4.25
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5