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

• ChemBase编号: 421438
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-24-11-13-25(14-12-24)20-5-4-17(15-23-20)21(27)26-9-6-18(7-10-26)28-19-3-2-8-22-16-19/h2-5,8,15-16,18H,6-7,9-14H2,1H3
• InChIKey: PUSMLLHERQONLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.94256353
• LogD (pH = 7.4): 0.7292846
• Log P: 1.0377256
• 摩尔折射率: 109.3924 cm^3
• 极化性: 41.264133 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 0.87
• LOG S: -2.72
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4