(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 625513
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cnc(N(C)C)cc2)CC1)O
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C18H27N5O/c1-21(2)16-5-4-14(12-20-16)13-23-9-6-15(7-10-23)17(24)18-19-8-11-22(18)3/h4-5,8,11-12,15,17,24H,6-7,9-10,13H2,1-3H3
• InChIKey: QELQEMQGOVNYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: (1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4854292
• LogD (pH = 7.4): 0.5518425
• Log P: 1.2929338
• 摩尔折射率: 97.2646 cm^3
• 极化性: 36.721775 Å^3
• 极化表面积: 57.42 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.21
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5