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

• ChemBase编号: 677250
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)c2c[nH]cc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C19H28N6O2/c1-23-17(13-24-9-5-16(26)6-10-24)21-22-18(23)15-3-2-8-25(12-15)19(27)14-4-7-20-11-14/h4,7,11,15-16,20,26H,2-3,5-6,8-10,12-13H2,1H3
• InChIKey: UQDPPKZPQPLUFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.580832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5664889
• LogD (pH = 7.4): -0.6635168
• Log P: -0.6228261
• 摩尔折射率: 105.4332 cm^3
• 极化性: 39.1349 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.8
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4