{3-[(3-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 783119
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(n(ccn1)CC)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O/c1-2-23-10-8-21-18(23)13-22-9-4-7-19(14-22,15-24)12-16-5-3-6-17(20)11-16/h3,5-6,8,10-11,24H,2,4,7,9,12-15H2,1H3
• InChIKey: DUUZDQNCYPILGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1746402
• LogD (pH = 7.4): 2.657742
• Log P: 2.944809
• 摩尔折射率: 98.815 cm^3
• 极化性: 38.26951 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.73
• LOG S: -3.25
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5