1-methyl-4-{2-[4-(pyridin-4-yl)piperidin-1-yl]pyridine-4-carbonyl}piperazine

• ChemBase编号: 616405
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(N2CCC(CC2)c2ccncc2)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-24-12-14-26(15-13-24)21(27)19-4-9-23-20(16-19)25-10-5-18(6-11-25)17-2-7-22-8-3-17/h2-4,7-9,16,18H,5-6,10-15H2,1H3
• InChIKey: UPFOVIAEQSXERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[4-(pyridin-4-yl)piperidin-1-yl]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[4-(pyridin-4-yl)piperidin-1-yl]pyridine-4-carbonyl}piperazine
• 别名: 1-methyl-4-{2-[4-(4-pyridinyl)-1-piperidinyl]isonicotinoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.010918842
• LogD (pH = 7.4): 1.5484939
• Log P: 1.6567036
• 摩尔折射率: 108.1938 cm^3
• 极化性: 40.502476 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3