[1-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 643675
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H28N6O2/c1-13-10-14(2)25-17(21-22-19(25)20-13)18(27)24-7-3-4-16(11-24)23-8-5-15(12-26)6-9-23/h10,15-16,26H,3-9,11-12H2,1-2H3
• InChIKey: SLBZGYQDRMYCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)piperidin-4-yl]methanol
• 别名: {1'-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7097547
• LogD (pH = 7.4): -1.9495358
• Log P: -0.88381857
• 摩尔折射率: 106.8686 cm^3
• 极化性: 38.885933 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.19
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 3