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

• ChemBase编号: 523569
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCCC1)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O3/c21-17-18(22,15-19-9-5-12-23-13-11-19)8-4-10-20(17)14-16-6-2-1-3-7-16/h16,22H,1-15H2
• InChIKey: SFKTVOJEMYWVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-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): -1.7484361
• LogD (pH = 7.4): -0.039428897
• Log P: 1.2679145
• 摩尔折射率: 90.9165 cm^3
• 极化性: 35.74861 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: 2.46
• LOG S: -1.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4