ethyl 1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 664189
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1nc(nc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H30N4O4/c1-5-30-21(28)22(13-18-8-6-9-19(12-18)29-4)10-7-11-25(15-22)20(27)14-26-17(3)23-16(2)24-26/h6,8-9,12H,5,7,10-11,13-15H2,1-4H3
• InChIKey: ZRPDEBIZHRHNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2066224
• LogD (pH = 7.4): 2.2074153
• Log P: 2.2074254
• 摩尔折射率: 124.3066 cm^3
• 极化性: 43.423428 Å^3
• 极化表面积: 86.55 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: 7
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.88
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5