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

• ChemBase编号: 703814
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C23H32N4O3/c1-4-30-22(29)23(12-8-11-20-9-6-5-7-10-20)13-15-26(16-14-23)21(28)17-27-19(3)24-18(2)25-27/h5-7,9-10H,4,8,11-17H2,1-3H3
• InChIKey: ZCKVQFGAKBJWHF-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-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0972455
• LogD (pH = 7.4): 3.0980382
• Log P: 3.0980482
• 摩尔折射率: 127.1994 cm^3
• 极化性: 44.491024 Å^3
• 极化表面积: 77.32 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: 3.12
• LOG S: -5.23
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7