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

• ChemBase编号: 722286
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3cnccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H32N4O2/c27-21(15-18-5-3-9-23-16-18)24-13-7-20(8-14-24)26-12-4-6-19(17-26)22(28)25-10-1-2-11-25/h3,5,9,16,19-20H,1-2,4,6-8,10-15,17H2
• InChIKey: YHMJEEBXFTVGHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1273603
• LogD (pH = 7.4): -1.7531812
• Log P: 0.3357624
• 摩尔折射率: 109.6599 cm^3
• 极化性: 42.491802 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.58
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4