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

• ChemBase编号: 511614
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nccn1CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-4-25-14-11-23-20(25)17-24-12-9-22(10-13-24,21(26)28-5-2)16-18-7-6-8-19(15-18)27-3/h6-8,11,14-15H,4-5,9-10,12-13,16-17H2,1-3H3
• InChIKey: GVMZKJGUPSQETG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.768549
• LogD (pH = 7.4): 2.9027355
• Log P: 3.0023513
• 摩尔折射率: 110.0876 cm^3
• 极化性: 42.831017 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.0
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5