[3-(3-methylbut-2-en-1-yl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 404403
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: C(=O)(N1CC(CC=C(C)C)(CO)CCC1)N1CCN(CC1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)N1CCN(CC1)C)CC=C(C)C
• InChI: InChI=1S/C17H31N3O2/c1-15(2)5-7-17(14-21)6-4-8-20(13-17)16(22)19-11-9-18(3)10-12-19/h5,21H,4,6-14H2,1-3H3
• InChIKey: RZYQEFHEFFUNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5058024
• LogD (pH = 7.4): 0.78692484
• Log P: 0.90570426
• 摩尔折射率: 90.7675 cm^3
• 极化性: 34.831192 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.31
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3