2-[1-(1-methylpiperidin-4-yl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 790760
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc(n1)C
• InChI: InChI=1S/C19H32N4O/c1-16-4-3-5-17(20-16)14-22-11-12-23(19(15-22)8-13-24)18-6-9-21(2)10-7-18/h3-5,18-19,24H,6-15H2,1-2H3
• InChIKey: VANYQBBSRACPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.58245
• LogD (pH = 7.4): -1.6921858
• Log P: 0.21336272
• 摩尔折射率: 98.8422 cm^3
• 极化性: 38.883812 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -0.21
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5