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

• ChemBase编号: 386483
• 分子式: C19H29FN4O
• 平均质量: 348.4581632
• 单一同位素质量: 348.23253979
• SMILES: N1(C(=O)C(N)(C)C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H29FN4O/c1-19(2,21)18(25)24-9-3-4-17(14-24)23-12-10-22(11-13-23)16-7-5-15(20)6-8-16/h5-8,17H,3-4,9-14,21H2,1-2H3
• InChIKey: BKEYRHNQSPGREE-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}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (2-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-1,1-dimethyl-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6248426
• LogD (pH = 7.4): 0.38492775
• Log P: 1.8596148
• 摩尔折射率: 98.8215 cm^3
• 极化性: 37.868008 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: 1.72
• LOG S: -3.21
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3