1-[4-(naphthalen-2-yl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 702585
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)COCC2OCCCC2)CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2c(c1)cccc2)COCC1CCCCO1
• InChI: InChI=1S/C22H28N2O3/c25-22(17-26-16-21-7-3-4-14-27-21)24-12-10-23(11-13-24)20-9-8-18-5-1-2-6-19(18)15-20/h1-2,5-6,8-9,15,21H,3-4,7,10-14,16-17H2
• InChIKey: ZNHUKPOYSHWPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(naphthalen-2-yl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(naphthalen-2-yl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• 别名: 1-(2-naphthyl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.795364
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8299782
• LogD (pH = 7.4): 2.833768
• Log P: 2.8338165
• 摩尔折射率: 106.5672 cm^3
• 极化性: 42.205967 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5