1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 743075
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CC2NCCOC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CC1COCCN1
• InChI: InChI=1S/C14H23N5O2/c1-18-10-16-17-14(18)11-2-5-19(6-3-11)13(20)8-12-9-21-7-4-15-12/h10-12,15H,2-9H2,1H3
• InChIKey: JFRJBEOZAFEZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(morpholin-3-yl)ethanone
• 别名: 3-{2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7474759
• LogD (pH = 7.4): -2.0308022
• Log P: -1.458685
• 摩尔折射率: 80.1423 cm^3
• 极化性: 30.293001 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.19
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3