ethyl 1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 414927
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cn1nc(nc1C)C)CC1CCCCO1
• InChI: InChI=1S/C20H32N4O4/c1-4-27-19(26)20(13-17-7-5-6-12-28-17)8-10-23(11-9-20)18(25)14-24-16(3)21-15(2)22-24/h17H,4-14H2,1-3H3
• InChIKey: JLDOIUPSDHCYSL-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]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.121945
• LogD (pH = 7.4): 1.1227365
• Log P: 1.1227466
• 摩尔折射率: 116.3945 cm^3
• 极化性: 40.514645 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.49
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5