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

• ChemBase编号: 451351
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCCC1)CC1CCC1
• InChI: InChI=1S/C16H28N2O3/c19-15-16(20,13-17-7-3-10-21-11-9-17)6-2-8-18(15)12-14-4-1-5-14/h14,20H,1-13H2
• InChIKey: WNDJVODZUKHBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-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): -2.6375735
• LogD (pH = 7.4): -0.9285662
• Log P: 0.37877718
• 摩尔折射率: 81.7145 cm^3
• 极化性: 32.07293 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: 1.34
• LOG S: -0.93
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4