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

• ChemBase编号: 559609
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCN1CCOCC1)Cc1ccccc1
• Canonical SMILES: O=c1n(CCN2CCOCC2)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H29N5O2/c26-20-24(16-17-4-2-1-3-5-17)19(18-6-8-21-9-7-18)22-25(20)11-10-23-12-14-27-15-13-23/h1-5,18,21H,6-16H2
• InChIKey: ACHHZDDHLUQKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[2-(morpholin-4-yl)ethyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[2-(morpholin-4-yl)ethyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-(2-morpholin-4-ylethyl)-5-piperidin-4-yl-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): -2.2161214
• LogD (pH = 7.4): -1.0651051
• Log P: 1.5156888
• 摩尔折射率: 105.0968 cm^3
• 极化性: 40.74014 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: -0.28
• LOG S: -2.98
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6