6-amino-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}hexan-1-one

• ChemBase编号: 344948
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: N1(C(=O)CCCCCN)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: NCCCCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H33FN4O/c22-18-7-9-19(10-8-18)24-13-15-25(16-14-24)20-5-4-12-26(17-20)21(27)6-2-1-3-11-23/h7-10,20H,1-6,11-17,23H2
• InChIKey: NZKANOWOZRXZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}hexan-1-one
• IUPAC传统名: 6-amino-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}hexan-1-one
• 别名: (6-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-6-oxohexyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8469586
• LogD (pH = 7.4): -0.7495587
• Log P: 2.272896
• 摩尔折射率: 108.2707 cm^3
• 极化性: 41.54728 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.6
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 7