1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 598689
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)COCC2OCCC2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C18H29N3O4/c1-23-12-10-21-9-6-19-18(21)15-4-7-20(8-5-15)17(22)14-24-13-16-3-2-11-25-16/h6,9,15-16H,2-5,7-8,10-14H2,1H3
• InChIKey: SUFVDLIIUINXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(tetrahydrofuran-2-ylmethoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.819077
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55988556
• LogD (pH = 7.4): 0.08302933
• Log P: 0.11252873
• 摩尔折射率: 94.0993 cm^3
• 极化性: 36.55856 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.99
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8