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

• ChemBase编号: 498186
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCc1cnccn1
• InChI: InChI=1S/C20H23F2N3O/c21-18-7-5-15(12-19(18)22)3-4-16-2-1-11-25(14-16)20(26)8-6-17-13-23-9-10-24-17/h5,7,9-10,12-13,16H,1-4,6,8,11,14H2
• InChIKey: SIASMKWNBSBDRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.658223
• LogD (pH = 7.4): 2.6582274
• Log P: 2.6582274
• 摩尔折射率: 95.188 cm^3
• 极化性: 36.300003 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.68
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6