1-methyl-4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-4-ol

• ChemBase编号: 449530
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n12c(nnc1CCN(C(=O)C1(CCN(CC1)C)O)CC2)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-22-11-8-19(26,9-12-22)18(25)23-10-7-16-20-21-17(24(16)14-13-23)15-5-3-2-4-6-15/h2-6,26H,7-14H2,1H3
• InChIKey: CHBAGJAZCXYXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-methyl-4-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-4-ol
• 别名: 1-methyl-4-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.7272835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.797013
• LogD (pH = 7.4): -1.0235319
• Log P: -0.11257897
• 摩尔折射率: 111.2917 cm^3
• 极化性: 38.68568 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.31
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2