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

• ChemBase编号: 386507
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(C(=O)C(N)(C)C)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C17H25FN2O/c1-17(2,19)16(21)20-11-3-4-14(12-20)6-5-13-7-9-15(18)10-8-13/h7-10,14H,3-6,11-12,19H2,1-2H3
• InChIKey: ZKWJMUIPIPCMFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.09489996
• LogD (pH = 7.4): 1.6223525
• Log P: 2.8754463
• 摩尔折射率: 82.9532 cm^3
• 极化性: 32.164417 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.07
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4