3-(1-methyl-1H-imidazol-2-yl)-1-(1-phenylcyclohexanecarbonyl)piperidine

• ChemBase编号: 741779
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N1CC(c2n(ccn2)C)CCC1)C1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C22H29N3O/c1-24-16-14-23-20(24)18-9-8-15-25(17-18)21(26)22(12-6-3-7-13-22)19-10-4-2-5-11-19/h2,4-5,10-11,14,16,18H,3,6-9,12-13,15,17H2,1H3
• InChIKey: LWAHTTMIFJULNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-(1-phenylcyclohexanecarbonyl)piperidine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-1-(1-phenylcyclohexanecarbonyl)piperidine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[(1-phenylcyclohexyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.19188
• LogD (pH = 7.4): 3.8434799
• Log P: 3.8742647
• 摩尔折射率: 103.9919 cm^3
• 极化性: 40.349754 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3