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

• ChemBase编号: 604096
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-15-18(4-8-22-15)20(26)24-10-5-17(6-11-24)19-23-9-12-25(19)14-16-3-2-7-21-13-16/h2-4,7-9,12-13,17,22H,5-6,10-11,14H2,1H3
• InChIKey: BQEFKDJWSPRSAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72669345
• LogD (pH = 7.4): 1.5246243
• Log P: 1.5554574
• 摩尔折射率: 101.3824 cm^3
• 极化性: 37.979588 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.63
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4