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

• ChemBase编号: 529567
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)c2c([nH]cc2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cc[nH]c1C)CN1CCOCC1
• InChI: InChI=1S/C19H28N6O2/c1-14-16(5-6-20-14)19(26)25-7-3-4-15(12-25)18-22-21-17(23(18)2)13-24-8-10-27-11-9-24/h5-6,15,20H,3-4,7-13H2,1-2H3
• InChIKey: DGXRGTHFWWHJJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.026223717
• LogD (pH = 7.4): 0.039272893
• Log P: 0.040175192
• 摩尔折射率: 105.9331 cm^3
• 极化性: 39.130356 Å^3
• 极化表面积: 79.28 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: 1
• Log P: -0.68
• LOG S: -2.65
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4