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

• ChemBase编号: 632625
• 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)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C19H28N6O2/c1-23-17(13-24-8-5-16(26)6-9-24)21-22-18(23)14-3-10-25(11-4-14)19(27)15-2-7-20-12-15/h2,7,12,14,16,20,26H,3-6,8-11,13H2,1H3
• InChIKey: OIWCMOXCOHQSTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.581757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7234267
• LogD (pH = 7.4): -0.8195286
• Log P: -0.77873355
• 摩尔折射率: 105.5872 cm^3
• 极化性: 39.134983 Å^3

Provided by Chembridge

• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -1.71
• LOG S: -1.76