2-butoxy-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 396149
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)COCCCC)CCC1
• Canonical SMILES: CCCCOCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H28N4O2/c1-2-3-13-26-16-19(25)23-11-4-5-18(15-23)20-22-10-12-24(20)14-17-6-8-21-9-7-17/h6-10,12,18H,2-5,11,13-16H2,1H3
• InChIKey: ZQMVRRZWKHLGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-butoxy-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-({2-[1-(butoxyacetyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 19.817411
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81186324
• LogD (pH = 7.4): 1.6958413
• Log P: 1.7275224
• 摩尔折射率: 100.9764 cm^3
• 极化性: 39.026276 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8