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

• ChemBase编号: 565639
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-15-18(6-8-22-15)20(26)25-10-3-5-17(14-25)19-23-9-11-24(19)13-16-4-2-7-21-12-16/h2,4,6-9,11-12,17,22H,3,5,10,13-14H2,1H3
• InChIKey: PBVQQAVXNPGCCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.89654493
• LogD (pH = 7.4): 1.6821346
• Log P: 1.7113647
• 摩尔折射率: 101.2284 cm^3
• 极化性: 37.979496 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
• Acid pKa: 15.021111
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: -0.1
• LOG S: -1.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1