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

• ChemBase编号: 520118
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCOCC)CC1)Cc1ccncc1
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H26N4O2/c1-2-25-14-7-18(24)22-11-5-17(6-12-22)19-21-10-13-23(19)15-16-3-8-20-9-4-16/h3-4,8-10,13,17H,2,5-7,11-12,14-15H2,1H3
• InChIKey: BEWIVDDCDPVPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-ethoxy-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-({2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-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): -0.08814205
• LogD (pH = 7.4): 0.80824935
• Log P: 0.8415366
• 摩尔折射率: 96.7048 cm^3
• 极化性: 37.186665 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: 0.7
• LOG S: -1.0
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7