4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 537622
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(C2CCN(Cc3ccc(cc3)O)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C19H31N3O/c1-16(22-13-11-20(2)12-14-22)18-7-9-21(10-8-18)15-17-3-5-19(23)6-4-17/h3-6,16,18,23H,7-15H2,1-2H3
• InChIKey: IITNBXFHWVNBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 4-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.297083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8618507
• LogD (pH = 7.4): -0.88844466
• Log P: 1.5963813
• 摩尔折射率: 97.3196 cm^3
• 极化性: 38.019253 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.04
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4