2-(oxolan-2-ylmethoxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 508481
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)COCC2OCCC2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)COCC1CCCO1
• InChI: InChI=1S/C18H26N2O4/c21-18(14-22-13-17-4-2-10-23-17)20-8-5-16(6-9-20)24-12-15-3-1-7-19-11-15/h1,3,7,11,16-17H,2,4-6,8-10,12-14H2
• InChIKey: GVMQVCFIHXLWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethoxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(oxolan-2-ylmethoxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(tetrahydro-2-furanylmethoxy)acetyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 19.817749
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.069368966
• LogD (pH = 7.4): 0.1286927
• Log P: 0.12951808
• 摩尔折射率: 89.8986 cm^3
• 极化性: 35.21809 Å^3
• 极化表面积: 60.89 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: 0
• Log P: 0.48
• LOG S: -0.75
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7