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

• ChemBase编号: 507830
• 分子式: C17H25FN4O
• 平均质量: 320.4050032
• 单一同位素质量: 320.20123966
• SMILES: N1(C(=O)CN)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H25FN4O/c18-14-3-5-15(6-4-14)20-8-10-21(11-9-20)16-2-1-7-22(13-16)17(23)12-19/h3-6,16H,1-2,7-13,19H2
• InChIKey: FLDGTYBMPNWFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: (2-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4359088
• LogD (pH = 7.4): -0.23086102
• Log P: 0.85808474
• 摩尔折射率: 89.6143 cm^3
• 极化性: 34.191494 Å^3
• 极化表面积: 52.81 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: 1
• Log P: 1.03
• LOG S: -2.42
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3