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

• ChemBase编号: 365143
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)C2CCOCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)C1CCOCC1
• InChI: InChI=1S/C19H31N5O3/c1-22-17(14-23-7-11-27-12-8-23)20-21-18(22)16-3-2-6-24(13-16)19(25)15-4-9-26-10-5-15/h15-16H,2-14H2,1H3
• InChIKey: PRGSWMDDMPOMJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.73883843
• LogD (pH = 7.4): -0.67334116
• Log P: -0.67243886
• 摩尔折射率: 104.1048 cm^3
• 极化性: 39.463203 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: -0.22
• LOG S: -3.07
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4