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

• ChemBase编号: 529706
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C23H29N5O/c1-23(2,3)28-13-9-19(16-28)22(29)27-12-6-7-18(15-27)21-25-11-14-26(21)17-20-8-4-5-10-24-20/h4-5,8-11,13-14,16,18H,6-7,12,15,17H2,1-3H3
• InChIKey: MJMIQXPLZJXQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(1-tert-butyl-1H-pyrrol-3-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): 2.1307545
• LogD (pH = 7.4): 2.843574
• Log P: 2.8709111
• 摩尔折射率: 114.2588 cm^3
• 极化性: 43.499382 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: 1.13
• LOG S: -1.72
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5