1-[(3,4-dimethylphenyl)methyl]-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one

• ChemBase编号: 429415
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CN(C(=O)COCC2OCCCC2)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)COCC1CCCCO1
• InChI: InChI=1S/C21H30N2O4/c1-16-6-7-18(11-17(16)2)12-22-8-9-23(13-20(22)24)21(25)15-26-14-19-5-3-4-10-27-19/h6-7,11,19H,3-5,8-10,12-15H2,1-2H3
• InChIKey: YPOIWDFXDLJOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.239998
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8042837
• LogD (pH = 7.4): 1.8042837
• Log P: 1.8042837
• 摩尔折射率: 103.9946 cm^3
• 极化性: 40.1526 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.71
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6