2-methyl-5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenol

• ChemBase编号: 378124
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C19H28N2O3/c1-15-6-7-16(12-18(15)22)19(23)21-10-5-11-24-17(14-21)13-20-8-3-2-4-9-20/h6-7,12,17,22H,2-5,8-11,13-14H2,1H3
• InChIKey: ZQQGUMOEGJEMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenol
• 别名: 2-methyl-5-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.281314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64706635
• LogD (pH = 7.4): 1.0926077
• Log P: 1.9174339
• 摩尔折射率: 95.7231 cm^3
• 极化性: 36.549038 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3