ethyl 1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 682150
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nccn1c1cccc(c1)C)CC1CCCCO1
• InChI: InChI=1S/C25H35N3O3/c1-3-30-24(29)25(18-22-9-4-5-16-31-22)10-13-27(14-11-25)19-23-26-12-15-28(23)21-8-6-7-20(2)17-21/h6-8,12,15,17,22H,3-5,9-11,13-14,16,18-19H2,1-2H3
• InChIKey: FIEHDHMPSWTMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6617548
• LogD (pH = 7.4): 3.8554027
• Log P: 3.9573717
• 摩尔折射率: 132.411 cm^3
• 极化性: 48.327618 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.22
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6