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

• ChemBase编号: 322507
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1ccncc1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C18H28N4O/c1-15(21-13-11-20(2)12-14-21)16-5-9-22(10-6-16)18(23)17-3-7-19-8-4-17/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: OIPFVXBMALCXCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5328345
• LogD (pH = 7.4): -1.1155776
• Log P: 0.8046673
• 摩尔折射率: 93.5109 cm^3
• 极化性: 35.957085 Å^3
• 极化表面积: 39.68 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: -0.54
• LOG S: -2.36
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3