4-({2-[1-(2-methyloxolane-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 422917
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2(OCCC2)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1(C)CCCO1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H26N4O2/c1-20(7-2-14-26-20)19(25)23-11-5-17(6-12-23)18-22-10-13-24(18)15-16-3-8-21-9-4-16/h3-4,8-10,13,17H,2,5-7,11-12,14-15H2,1H3
• InChIKey: BEJZUSCNSZYLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(2-methyloxolane-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(2-methyloxolane-2-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(2-methyltetrahydrofuran-2-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36855698
• LogD (pH = 7.4): 1.2649482
• Log P: 1.2982355
• 摩尔折射率: 99.2564 cm^3
• 极化性: 38.301025 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.8
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4