2-phenyl-1-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethan-1-one

• ChemBase编号: 492824
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(ccn1)CCC)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-2-11-23-13-10-21-20(23)16-22-12-6-9-18(15-22)19(24)14-17-7-4-3-5-8-17/h3-5,7-8,10,13,18H,2,6,9,11-12,14-16H2,1H3
• InChIKey: SOJYXZUGPKIFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethan-1-one
• IUPAC传统名: 2-phenyl-1-{1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl}ethanone
• 别名: 2-phenyl-1-{1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.401655
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0953948
• LogD (pH = 7.4): 3.2575018
• Log P: 3.3653288
• 摩尔折射率: 97.5527 cm^3
• 极化性: 37.792305 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7