1-[4-(3-{[(cyclohex-3-en-1-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 732870
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCC2CC=CCC2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCC1CCC=CC1
• InChI: InChI=1S/C19H28N4O/c1-16(24)22-10-12-23(13-11-22)19-18(8-5-9-21-19)15-20-14-17-6-3-2-4-7-17/h2-3,5,8-9,17,20H,4,6-7,10-15H2,1H3
• InChIKey: MSJKKOWRMPEAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(cyclohex-3-en-1-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[(cyclohex-3-en-1-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(3-cyclohexen-1-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3653595
• LogD (pH = 7.4): -0.19698325
• Log P: 1.8427992
• 摩尔折射率: 99.0741 cm^3
• 极化性: 37.384613 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5