(1-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase编号: 686492
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(c(nc1)C)C)CN1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C17H30N4O/c1-14-18-10-17(19(14)2)12-20-8-5-16(6-9-20)21-7-3-4-15(11-21)13-22/h10,15-16,22H,3-9,11-13H2,1-2H3
• InChIKey: RVVLYHBPYCOKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{1-[(2,3-dimethylimidazol-4-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• 别名: {1'-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1,4'-bipiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.431452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.783786
• LogD (pH = 7.4): -2.9336438
• Log P: -0.09006233
• 摩尔折射率: 90.665 cm^3
• 极化性: 34.977604 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -0.25
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4