4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 529943
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(n(cnn1)C)CC1CCN(C2CCN(C(=O)c3sccc3)CC2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H27N5OS/c1-22-14-20-21-18(22)13-15-4-8-23(9-5-15)16-6-10-24(11-7-16)19(25)17-3-2-12-26-17/h2-3,12,14-16H,4-11,13H2,1H3
• InChIKey: KHRLPOVEGDVZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1-(thiophene-2-carbonyl)piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1'-(2-thienylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.386287
• LogD (pH = 7.4): -0.952157
• Log P: 0.9370485
• 摩尔折射率: 106.1505 cm^3
• 极化性: 39.38876 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4