1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 434947
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)COCC2OCCCC2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)COCC1CCCCO1
• InChI: InChI=1S/C19H29N3O3/c1-16-5-4-7-20-18(16)13-21-8-10-22(11-9-21)19(23)15-24-14-17-6-2-3-12-25-17/h4-5,7,17H,2-3,6,8-15H2,1H3
• InChIKey: AXIHKUWWXACHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(oxan-2-ylmethoxy)ethanone
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.795622
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56193215
• LogD (pH = 7.4): 1.0434628
• Log P: 1.0549135
• 摩尔折射率: 96.5932 cm^3
• 极化性: 37.80048 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.04
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6