{4-methyl-5-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 530332
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O3/c1-23-18(13-25)21-22-19(23)14-6-9-24(10-7-14)20(26)16-8-11-27-17-5-3-2-4-15(17)12-16/h2-5,14,16,25H,6-13H2,1H3
• InChIKey: HKEXLBJZSBOHDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45104963
• LogD (pH = 7.4): 0.45109168
• Log P: 0.4510924
• 摩尔折射率: 103.3358 cm^3
• 极化性: 38.940464 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3