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

• ChemBase编号: 490292
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(C(=O)CCN(C(C)C)C)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CN(C(C)C)CCC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H31FN2O/c1-16(2)22(3)14-12-20(24)23-13-6-7-17(15-23)10-11-18-8-4-5-9-19(18)21/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3
• InChIKey: UGSNNBONQVEZGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.27597553
• LogD (pH = 7.4): 1.4141381
• Log P: 3.6999402
• 摩尔折射率: 97.6821 cm^3
• 极化性: 37.68941 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7