4-cyclopentyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 488577
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(CC(=O)N2CCC(CC2)Oc2cnccc2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)Oc1cccnc1)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c26-20(14-19-21(27)23-10-13-25(19)16-4-1-2-5-16)24-11-7-17(8-12-24)28-18-6-3-9-22-15-18/h3,6,9,15-17,19H,1-2,4-5,7-8,10-14H2,(H,23,27)
• InChIKey: IXBHXYRSCHNREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-cyclopentyl-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-cyclopentyl-3-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.127987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7274132
• LogD (pH = 7.4): -0.05016233
• Log P: 0.26996377
• 摩尔折射率: 105.208 cm^3
• 极化性: 41.34542 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.56
• LOG S: -1.49
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5