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

• ChemBase编号: 645883
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H25N5O/c28-22(20-6-3-12-27(20)19-7-8-19)26-11-2-5-18(16-26)21-24-10-13-25(21)15-17-4-1-9-23-14-17/h1,3-4,6,9-10,12-14,18-19H,2,5,7-8,11,15-16H2
• InChIKey: IQXHQOGPLAQJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(1-cyclopropylpyrrole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}-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): 1.3062254
• LogD (pH = 7.4): 2.091815
• Log P: 2.121045
• 摩尔折射率: 108.0641 cm^3
• 极化性: 40.92997 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.21
• LOG S: -1.77
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5