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

• ChemBase编号: 583603
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCN1CCOCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCN2CCOCC2)nc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H29N5O2/c26-20-24(11-10-23-12-14-27-15-13-23)22-19(16-17-6-8-21-9-7-17)25(20)18-4-2-1-3-5-18/h1-5,17,21H,6-16H2
• InChIKey: XIGWDYQRCWTITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(morpholin-4-yl)ethyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-(2-morpholin-4-ylethyl)-4-phenyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.093058
• LogD (pH = 7.4): -1.1484387
• Log P: 1.6377757
• 摩尔折射率: 104.8369 cm^3
• 极化性: 40.725784 Å^3
• 极化表面积: 60.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6