4-(cyclohexylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 724651
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C(N1CCCCO1)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C17H29N3O3/c21-16(20-9-4-5-11-23-20)12-15-17(22)18-8-10-19(15)13-14-6-2-1-3-7-14/h14-15H,1-13H2,(H,18,22)
• InChIKey: MAHDXGGIJQOCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-(cyclohexylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(cyclohexylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.347508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88535345
• LogD (pH = 7.4): 0.77051497
• Log P: 1.1519068
• 摩尔折射率: 87.6037 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 61.88 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: 3.35
• LOG S: -1.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4