ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 446396
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(c[nH]c1C)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c[nH]c(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-4-27-20(25)21(13-17-6-5-7-19(12-17)26-3)8-10-24(11-9-21)15-18-14-22-16(2)23-18/h5-7,12,14H,4,8-11,13,15H2,1-3H3,(H,22,23)
• InChIKey: MJAYRMNWTHWRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.442614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9307674
• LogD (pH = 7.4): 2.3109078
• Log P: 2.5532374
• 摩尔折射率: 105.0338 cm^3
• 极化性: 40.992832 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.96
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5