3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(1-phenylcyclopentanecarbonyl)piperidine

• ChemBase编号: 544367
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CC(c2n(ccn2)CCOC)CCC1)C1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-28-17-16-25-15-13-24-21(25)19-8-7-14-26(18-19)22(27)23(11-5-6-12-23)20-9-3-2-4-10-20/h2-4,9-10,13,15,19H,5-8,11-12,14,16-18H2,1H3
• InChIKey: ILOLFBKFCASRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(1-phenylcyclopentanecarbonyl)piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-(1-phenylcyclopentanecarbonyl)piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(1-phenylcyclopentyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7241156
• LogD (pH = 7.4): 3.3548996
• Log P: 3.3827205
• 摩尔折射率: 110.4344 cm^3
• 极化性: 42.876637 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.58
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6