(3E)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pent-3-en-1-one

• ChemBase编号: 707466
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)C/C=C/C)CCC1
• Canonical SMILES: C/C=C/CC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H24N4O/c1-2-3-6-18(24)22-12-4-5-17(15-22)19-21-11-13-23(19)14-16-7-9-20-10-8-16/h2-3,7-11,13,17H,4-6,12,14-15H2,1H3/b3-2+
• InChIKey: GJTIXJYWGUWFJG-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pent-3-en-1-one
• IUPAC传统名: (3E)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pent-3-en-1-one
• 别名: 4-[(2-{1-[(3E)-pent-3-enoyl]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): 0.889837
• LogD (pH = 7.4): 1.7738154
• Log P: 1.8054965
• 摩尔折射率: 95.5949 cm^3
• 极化性: 36.24873 Å^3
• 极化表面积: 51.02 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: 1.55
• LOG S: -1.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5