(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol

• ChemBase编号: 539384
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: n1(nccc1)c1cc(c(CN2CCC(CC3OCCCC3)(CC2)CO)cc1)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1C)n1cccn1)CC1CCCCO1
• InChI: InChI=1S/C23H33N3O2/c1-19-15-21(26-11-4-10-24-26)7-6-20(19)17-25-12-8-23(18-27,9-13-25)16-22-5-2-3-14-28-22/h4,6-7,10-11,15,22,27H,2-3,5,8-9,12-14,16-18H2,1H3
• InChIKey: VXXJRWKNJXEQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• 别名: [1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01843867
• LogD (pH = 7.4): 1.5231389
• Log P: 3.2316935
• 摩尔折射率: 114.0371 cm^3
• 极化性: 44.49815 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.76
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6