[3-(2-methoxyethyl)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 353813
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(nc[nH]c1C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1nc[nH]c1C
• InChI: InChI=1S/C14H25N3O2/c1-12-13(16-11-15-12)8-17-6-3-4-14(9-17,10-18)5-7-19-2/h11,18H,3-10H2,1-2H3,(H,15,16)
• InChIKey: TUALKOSEZRURSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.314186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8656939
• LogD (pH = 7.4): -0.5060546
• Log P: 0.040790975
• 摩尔折射率: 76.2503 cm^3
• 极化性: 29.431793 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: 0.15
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6