4-({4-methyl-5-[1-(4-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 640608
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-16-3-5-18(6-4-16)21(27)26-9-7-17(8-10-26)20-23-22-19(24(20)2)15-25-11-13-28-14-12-25/h3-6,17H,7-15H2,1-2H3
• InChIKey: VRMRMPXDKQEORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(4-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(4-methylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(4-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0516748
• LogD (pH = 7.4): 1.1173389
• Log P: 1.1182437
• 摩尔折射率: 111.2198 cm^3
• 极化性: 41.3959 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.63
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4