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

• ChemBase编号: 609031
• 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)C1CCN(C2CCN(CC2)CCC)CC1)c1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-2-12-24-13-10-18(11-14-24)25-15-8-17(9-16-25)20-22-23-21(27)26(20)19-6-4-3-5-7-19/h3-7,17-18H,2,8-16H2,1H3,(H,23,27)
• InChIKey: JXSTWJLSPFNKSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.484383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.771554
• LogD (pH = 7.4): -0.19698858
• Log P: 1.9791757
• 摩尔折射率: 108.2899 cm^3
• 极化性: 41.874546 Å^3
• 极化表面积: 51.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.79
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5