3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 529806
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)Nc2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H30N6O2/c1-4-25-18(22-26(20(25)28)14-13-23(2)3)16-9-8-12-24(15-16)19(27)21-17-10-6-5-7-11-17/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3,(H,21,27)
• InChIKey: UZRSPWGBTGPBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide
• 别名: 3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.420588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46801725
• LogD (pH = 7.4): 1.3002964
• Log P: 2.0400727
• 摩尔折射率: 110.702 cm^3
• 极化性: 41.59417 Å^3
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.24
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 6