(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol

• ChemBase编号: 511046
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(C)ccc1n1cccn1)CC1CCCCO1
• InChI: InChI=1S/C23H33N3O2/c1-19-6-7-22(26-11-4-10-24-26)20(15-19)17-25-12-8-23(18-27,9-13-25)16-21-5-2-3-14-28-21/h4,6-7,10-11,15,21,27H,2-3,5,8-9,12-14,16-18H2,1H3
• InChIKey: PUMWKPFXIIGNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• 别名: [1-[5-methyl-2-(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): 0.013657784
• LogD (pH = 7.4): 1.5905218
• Log P: 3.2316935
• 摩尔折射率: 114.0371 cm^3
• 极化性: 44.49762 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: 3.02
• LOG S: -3.91
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6