1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 594833
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C(=O)CCN2CCN(CC2)C)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCN1CCN(CC1)C
• InChI: InChI=1S/C17H31N3O2/c1-3-6-17(15-21)7-4-8-20(14-17)16(22)5-9-19-12-10-18(2)11-13-19/h3,21H,1,4-15H2,2H3
• InChIKey: WVORBILRMKUKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• 别名: {3-allyl-1-[3-(4-methyl-1-piperazinyl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6546936
• LogD (pH = 7.4): -0.9189555
• Log P: 0.2904126
• 摩尔折射率: 90.4703 cm^3
• 极化性: 35.221554 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.96
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6