3-(diethylamino)-1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 471891
• 分子式: C20H30F2N2O
• 平均质量: 352.4618064
• 单一同位素质量: 352.23262003
• SMILES: N1(C(=O)CCN(CC)CC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCN(CCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C20H30F2N2O/c1-3-23(4-2)13-11-20(25)24-12-5-6-17(15-24)8-7-16-9-10-18(21)19(22)14-16/h9-10,14,17H,3-8,11-13,15H2,1-2H3
• InChIKey: ORDJVFDNPUJKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(diethylamino)-1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: (3-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)diethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.36025223
• LogD (pH = 7.4): 1.5046967
• Log P: 3.782875
• 摩尔折射率: 98.2283 cm^3
• 极化性: 37.358192 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8