2-({2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 777682
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-15-18(7-13-26-15)20(25)23-10-5-16(6-11-23)19-22-9-12-24(19)14-17-4-2-3-8-21-17/h2-4,7-9,12-13,16H,5-6,10-11,14H2,1H3
• InChIKey: TZGKRJISXISRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(2-methyl-3-furoyl)-4-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94313705
• LogD (pH = 7.4): 1.6683894
• Log P: 1.6972907
• 摩尔折射率: 98.6148 cm^3
• 极化性: 37.147743 Å^3
• 极化表面积: 64.16 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: 1.12
• LOG S: -1.41
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4