2-(pyridin-3-yloxy)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 425195
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)(C1CN(C2CCN(C(=O)COc3cnccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)COc1cccnc1
• InChI: InChI=1S/C22H32N4O3/c27-21(17-29-20-6-3-9-23-15-20)24-13-7-19(8-14-24)26-12-4-5-18(16-26)22(28)25-10-1-2-11-25/h3,6,9,15,18-19H,1-2,4-5,7-8,10-14,16-17H2
• InChIKey: PYYCUHDYWHRSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yloxy)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yloxy)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(pyridin-3-yloxy)acetyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 16.583067
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4294224
• LogD (pH = 7.4): -2.070378
• Log P: 0.018326165
• 摩尔折射率: 110.9001 cm^3
• 极化性: 43.182964 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -3.06
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5