3-(azepan-1-ylmethyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 765316
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCCCCC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCCCCC1
• InChI: InChI=1S/C15H28N2O3/c1-20-12-11-17-10-6-7-15(19,14(17)18)13-16-8-4-2-3-5-9-16/h19H,2-13H2,1H3
• InChIKey: VCJKERKHUGXKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepan-1-ylmethyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-(azepan-1-ylmethyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-(1-azepanylmethyl)-3-hydroxy-1-(2-methoxyethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.463343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8898554
• LogD (pH = 7.4): -1.9018892
• Log P: 0.56013125
• 摩尔折射率: 79.0181 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -0.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4