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

• ChemBase编号: 654820
• 分子式: C18H27FN4O
• 平均质量: 334.4315832
• 单一同位素质量: 334.21688972
• SMILES: N1(C(=O)CCN)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: NCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H27FN4O/c19-15-3-5-16(6-4-15)21-10-12-22(13-11-21)17-2-1-9-23(14-17)18(24)7-8-20/h3-6,17H,1-2,7-14,20H2
• InChIKey: OPKDZSSIJBTWMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9348195
• LogD (pH = 7.4): -1.0344627
• Log P: 1.0950974
• 摩尔折射率: 94.3137 cm^3
• 极化性: 36.02936 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.65
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4