2-(1H-imidazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 646072
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)Cn1cncc1
• InChI: InChI=1S/C19H22N6O/c26-18(14-23-10-7-20-15-23)24-9-3-4-16(12-24)19-22-8-11-25(19)13-17-5-1-2-6-21-17/h1-2,5-8,10-11,15-16H,3-4,9,12-14H2
• InChIKey: DQUGCLRKSFVRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-({2-[1-(1H-imidazol-1-ylacetyl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82497126
• LogD (pH = 7.4): 0.3522837
• Log P: 0.4389977
• 摩尔折射率: 97.4776 cm^3
• 极化性: 37.382824 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -1.7
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5