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

• ChemBase编号: 774578
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(C(=O)CCN)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: NCCC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O/c17-15-7-5-13(6-8-15)3-4-14-2-1-11-19(12-14)16(20)9-10-18/h5-8,14H,1-4,9-12,18H2
• InChIKey: DLZUHPLDWDXEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-amino-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: (3-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.82312274
• LogD (pH = 7.4): 0.39961466
• Log P: 2.110929
• 摩尔折射率: 78.4454 cm^3
• 极化性: 30.324615 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.52
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5