4-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]-1-(oxolan-2-ylmethyl)piperidine

• ChemBase编号: 646286
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(C2CCN(CC2)CC2OCCC2)ccn1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nccn1C1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C22H31N3O2/c1-16-17(2)21(26-3)7-6-20(16)22-23-10-13-25(22)18-8-11-24(12-9-18)15-19-5-4-14-27-19/h6-7,10,13,18-19H,4-5,8-9,11-12,14-15H2,1-3H3
• InChIKey: ORHYJRRJLHJAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]-1-(oxolan-2-ylmethyl)piperidine
• IUPAC传统名: 4-[2-(4-methoxy-2,3-dimethylphenyl)imidazol-1-yl]-1-(oxolan-2-ylmethyl)piperidine
• 别名: 4-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]-1-(tetrahydrofuran-2-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35726422
• LogD (pH = 7.4): 1.5893766
• Log P: 3.4177887
• 摩尔折射率: 119.2625 cm^3
• 极化性: 42.554684 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.61
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5