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

• ChemBase编号: 591247
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(Oc2ccccc2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C23H26N4O2/c1-18(29-21-8-3-2-4-9-21)23(28)26-14-10-19(11-15-26)22-25-13-16-27(22)17-20-7-5-6-12-24-20/h2-9,12-13,16,18-19H,10-11,14-15,17H2,1H3
• InChIKey: JGOROKZIQMETDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-phenoxy-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-({2-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 17.292345
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8348236
• LogD (pH = 7.4): 2.560076
• Log P: 2.588977
• 摩尔折射率: 110.7372 cm^3
• 极化性: 43.08089 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.33
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6