1-(naphthalen-1-ylmethyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 602214
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1(c(nn(c1=O)Cc1c2c(ccc1)cccc2)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(nc(n1c1ccccc1)C1CCCNC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H24N4O/c29-24-27(17-20-10-6-9-18-8-4-5-14-22(18)20)26-23(19-11-7-15-25-16-19)28(24)21-12-2-1-3-13-21/h1-6,8-10,12-14,19,25H,7,11,15-17H2
• InChIKey: PRMOGFVRVNAIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(naphthalen-1-ylmethyl)-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(1-naphthylmethyl)-4-phenyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3833845
• LogD (pH = 7.4): 2.634934
• Log P: 4.5188875
• 摩尔折射率: 114.077 cm^3
• 极化性: 45.331635 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.56
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4