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

• ChemBase编号: 407016
• 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(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H29FN4O/c1-19(2,21)18(25)24-9-5-6-15(14-24)22-10-12-23(13-11-22)17-8-4-3-7-16(17)20/h3-4,7-8,15H,5-6,9-14,21H2,1-2H3
• InChIKey: VJSYVJZRMCCIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (2-{3-[4-(2-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): -2.495732
• LogD (pH = 7.4): 0.4405092
• Log P: 1.8596148
• 摩尔折射率: 98.8215 cm^3
• 极化性: 37.869297 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: 2.0
• LOG S: -3.45
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3