1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 831691
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)CCc2nccnc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C16H25N3O3/c1-22-10-6-16(13-20)5-2-9-19(12-16)15(21)4-3-14-11-17-7-8-18-14/h7-8,11,20H,2-6,9-10,12-13H2,1H3
• InChIKey: JDJFAWKVRDRKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: {3-(2-methoxyethyl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9018762
• LogD (pH = 7.4): -0.90187144
• Log P: -0.9018714
• 摩尔折射率: 82.9119 cm^3
• 极化性: 32.4483 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.14
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7