4-phenyl-3-{1-[1-(propan-2-yl)piperidin-4-yl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 446082
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(n[nH]c1=O)C1CN(C2CCN(CC2)C(C)C)CCC1)c1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)24-13-10-18(11-14-24)25-12-6-7-17(15-25)20-22-23-21(27)26(20)19-8-4-3-5-9-19/h3-5,8-9,16-18H,6-7,10-15H2,1-2H3,(H,23,27)
• InChIKey: OVOHWOHBEVNELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-{1-[1-(propan-2-yl)piperidin-4-yl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1-isopropylpiperidin-4-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-(1'-isopropyl-1,4'-bipiperidin-3-yl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.947353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7926468
• LogD (pH = 7.4): 0.47927877
• Log P: 2.1591363
• 摩尔折射率: 108.0307 cm^3
• 极化性: 41.87454 Å^3
• 极化表面积: 51.18 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: 1
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4