2-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 837654
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccccc1OCC=C
• InChI: InChI=1S/C24H39N3O2/c1-4-17-29-24-8-6-5-7-21(24)18-25-14-15-27(23(19-25)11-16-28)22-9-12-26(13-10-22)20(2)3/h4-8,20,22-23,28H,1,9-19H2,2-3H3
• InChIKey: XDVSTKKWHIZHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-[4-[2-(allyloxy)benzyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -1.4
• 极化表面积: 39.18 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9753783
• LogD (pH = 7.4): -0.02592766
• Log P: 2.5651546
• 摩尔折射率: 121.7231 cm^3
• 极化性: 47.67528 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9