4-[3-(3-fluorophenyl)-2-oxo-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 413288
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)CCC(=O)N(C)C)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C27H35FN4O3/c1-29(2)25(33)9-10-26(34)31-14-11-24-21(19-31)18-23(20-7-6-8-22(28)17-20)27(35)32(24)16-15-30-12-4-3-5-13-30/h6-8,17-18H,3-5,9-16,19H2,1-2H3
• InChIKey: SRUHURPKSPGISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-2-oxo-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[3-(3-fluorophenyl)-2-oxo-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[3-(3-fluorophenyl)-2-oxo-1-[2-(1-piperidinyl)ethyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6424018
• LogD (pH = 7.4): 0.13155486
• Log P: 1.0175412
• 摩尔折射率: 136.3021 cm^3
• 极化性: 51.220795 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.07
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 7