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

• ChemBase编号: 438142
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(nn(c1=O)C)C1CN(C2CCNCC2)CCC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCCN(C1)C1CCNCC1
• InChI: InChI=1S/C19H27N5O/c1-22-19(25)24(17-7-3-2-4-8-17)18(21-22)15-6-5-13-23(14-15)16-9-11-20-12-10-16/h2-4,7-8,15-16,20H,5-6,9-14H2,1H3
• InChIKey: AUPPVOGLZXZHPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5558174
• LogD (pH = 7.4): -0.9309616
• Log P: 1.8317436
• 摩尔折射率: 98.4653 cm^3
• 极化性: 38.18956 Å^3
• 极化表面积: 51.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.19
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 3