1-(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 351705
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(cnc1)CCOC)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COCCn1cncc1CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-17(24)20(18-6-4-3-5-7-18)8-10-22(11-9-20)15-19-14-21-16-23(19)12-13-25-2/h3-7,14,16H,8-13,15H2,1-2H3
• InChIKey: UKDXUHFQNXRGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.603552
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1148162
• LogD (pH = 7.4): 1.6134502
• Log P: 1.9854287
• 摩尔折射率: 99.9022 cm^3
• 极化性: 38.47047 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7