1-(2-fluorophenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 557394
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H27FN4O/c1-17-6-4-9-20(24-17)22(28)27-11-5-7-18(16-27)25-12-14-26(15-13-25)21-10-3-2-8-19(21)23/h2-4,6,8-10,18H,5,7,11-16H2,1H3
• InChIKey: KBBXRYXZAQAMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(2-fluorophenyl)-4-{1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4778982
• LogD (pH = 7.4): 2.80501
• Log P: 2.9359372
• 摩尔折射率: 108.9877 cm^3
• 极化性: 41.06837 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.37
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3