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

• ChemBase编号: 657155
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)C1CC1
• InChI: InChI=1S/C18H22N4O/c23-18(15-3-4-15)22-10-1-2-16(13-22)17-20-9-11-21(17)12-14-5-7-19-8-6-14/h5-9,11,15-16H,1-4,10,12-13H2
• InChIKey: SOIHSZYOJGHNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1-cyclopropanecarbonylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[2-(1-cyclopropanecarbonylpiperidin-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 4-({2-[1-(cyclopropylcarbonyl)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): 0.44188166
• LogD (pH = 7.4): 1.3258601
• Log P: 1.3575411
• 摩尔折射率: 88.0486 cm^3
• 极化性: 33.92023 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.57
• LOG S: -0.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4