1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 670941
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)C(=O)COCC1OCCC1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C18H26N2O3/c1-19-9-10-20(17(12-19)15-6-3-2-4-7-15)18(21)14-22-13-16-8-5-11-23-16/h2-4,6-7,16-17H,5,8-14H2,1H3/t16?,17-/m1/s1
• InChIKey: FPRBSBCPKRZODW-ZYMOGRSISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
• 别名: (2S)-4-methyl-2-phenyl-1-[(tetrahydro-2-furanylmethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.719915
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.124817744
• LogD (pH = 7.4): 1.1725471
• Log P: 1.292891
• 摩尔折射率: 89.3003 cm^3
• 极化性: 35.085873 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.28
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5