1-(cyclopropylmethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one

• ChemBase编号: 690711
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCCC1)CC1CC1
• InChI: InChI=1S/C15H26N2O3/c18-14-15(19,12-16-6-2-9-20-10-8-16)5-1-7-17(14)11-13-3-4-13/h13,19H,1-12H2
• InChIKey: VUAVNJLELIJERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.082142
• LogD (pH = 7.4): -1.3731349
• Log P: -0.06579147
• 摩尔折射率: 77.1135 cm^3
• 极化性: 30.236525 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -0.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4