2-(pyridin-4-yl)-1-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 437144
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(C(=O)Cc3ccncc3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C23H27N3O3/c27-22(17-18-7-11-24-12-8-18)25-15-9-21(10-16-25)29-20-5-3-19(4-6-20)23(28)26-13-1-2-14-26/h3-8,11-12,21H,1-2,9-10,13-17H2
• InChIKey: KDZZOIZPTWRLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-1-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-4-yl)-1-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 4-(2-oxo-2-{4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2764084
• LogD (pH = 7.4): 1.3880482
• Log P: 1.3897322
• 摩尔折射率: 111.2213 cm^3
• 极化性: 42.539307 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.96
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5