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

• ChemBase编号: 473973
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCOCC)CCC1
• Canonical SMILES: CCOCCC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H26N4O2/c1-2-25-13-8-18(24)22-11-5-6-16(14-22)19-21-10-12-23(19)15-17-7-3-4-9-20-17/h3-4,7,9-10,12,16H,2,5-6,8,11,13-15H2,1H3
• InChIKey: RKUBCGKJSVYDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-ethoxy-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-({2-[1-(3-ethoxypropanoyl)-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): 0.33875716
• LogD (pH = 7.4): 1.0515788
• Log P: 1.078916
• 摩尔折射率: 96.0286 cm^3
• 极化性: 37.18906 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.03
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7