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

• ChemBase编号: 582088
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(n(ccn1)CC)CN1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nccn1CC)CC1CCCCO1
• InChI: InChI=1S/C18H31N3O2/c1-2-21-11-8-19-17(21)14-20-9-6-18(15-22,7-10-20)13-16-5-3-4-12-23-16/h8,11,16,22H,2-7,9-10,12-15H2,1H3
• InChIKey: VLIQTGYTBCVTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1-ethylimidazol-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
• 别名: [1-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): -0.4479029
• LogD (pH = 7.4): 0.9508224
• Log P: 1.167634
• 摩尔折射率: 92.5613 cm^3
• 极化性: 36.063007 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: 0.84
• LOG S: -2.45
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5