2-(oxan-2-ylmethoxy)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 758674
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)COCC2OCCCC2)CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)COCC1CCCCO1
• InChI: InChI=1S/C18H26N2O3/c21-18(14-22-13-17-3-1-2-12-23-17)20-10-6-16(7-11-20)15-4-8-19-9-5-15/h4-5,8-9,16-17H,1-3,6-7,10-14H2
• InChIKey: QPGIPGBFILOOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxan-2-ylmethoxy)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(oxan-2-ylmethoxy)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 19.819107
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0444753
• LogD (pH = 7.4): 1.1579008
• Log P: 1.1596167
• 摩尔折射率: 88.1971 cm^3
• 极化性: 34.50928 Å^3
• 极化表面积: 51.66 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: 1.36
• LOG S: -1.38
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5