1-(3-chlorophenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one

• ChemBase编号: 865377
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: N1(C(=O)CN(C(=O)C2(OCCCC2)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C17H21ClN2O3/c1-17(7-2-3-10-23-17)16(22)19-8-9-20(15(21)12-19)14-6-4-5-13(18)11-14/h4-6,11H,2-3,7-10,12H2,1H3
• InChIKey: DJVPOARDJJXIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296189
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9469016
• LogD (pH = 7.4): 1.9469016
• Log P: 1.9469016
• 摩尔折射率: 87.6269 cm^3
• 极化性: 34.13586 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2