4-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one

• ChemBase编号: 573387
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H23N5O3/c26-19-14-25(11-8-22-19)18-4-3-15(12-23-18)20(27)24-9-5-16(6-10-24)28-17-2-1-7-21-13-17/h1-4,7,12-13,16H,5-6,8-11,14H2,(H,22,26)
• InChIKey: RXZVZHFSYQYOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• IUPAC传统名: 4-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• 别名: 4-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.336744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22464775
• LogD (pH = 7.4): -0.08811405
• Log P: -0.0862022
• 摩尔折射率: 104.1768 cm^3
• 极化性: 39.141296 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: -1.5
• LOG S: -2.01
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4