1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 506905
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(CC(OCCC1)CN1CCC(CC1)(O)CO)Cc1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)CC1OCCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H30N2O3/c22-16-19(23)7-10-20(11-8-19)14-18-15-21(9-4-12-24-18)13-17-5-2-1-3-6-17/h1-3,5-6,18,22-23H,4,7-16H2
• InChIKey: RXNYJKPRUXOMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9190125
• LogD (pH = 7.4): -1.2280997
• Log P: 0.38623977
• 摩尔折射率: 96.1361 cm^3
• 极化性: 37.792004 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.72
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5