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

• ChemBase编号: 863847
• 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)c2c([nH]cc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H28N6O2/c1-14-16(3-6-20-14)19(26)25-7-4-15(5-8-25)18-22-21-17(23(18)2)13-24-9-11-27-12-10-24/h3,6,15,20H,4-5,7-13H2,1-2H3
• InChIKey: MPKBSEQIUHQALS-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-4-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-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-[(4-methyl-5-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 15.022327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.182301
• LogD (pH = 7.4): -0.11663705
• Log P: -0.11573227
• 摩尔折射率: 106.0871 cm^3
• 极化性: 39.13044 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: -0.73
• LOG S: -2.6
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4