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

• ChemBase编号: 583432
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ccc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccn1C)CN1CCOCC1
• InChI: InChI=1S/C19H28N6O2/c1-22-7-3-4-16(22)19(26)25-8-5-15(6-9-25)18-21-20-17(23(18)2)14-24-10-12-27-13-11-24/h3-4,7,15H,5-6,8-14H2,1-2H3
• InChIKey: KVJHBOVVGZFJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-[(4-methyl-5-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]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): -0.23818511
• LogD (pH = 7.4): -0.17252117
• Log P: -0.1716164
• 摩尔折射率: 105.7116 cm^3
• 极化性: 39.12722 Å^3
• 极化表面积: 68.42 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: -1.09
• LOG S: -2.29
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 4