2-cyclopropyl-1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 390415
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(F)cc1)C1CC1)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)cc(=O)c(c1C1CC1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H27FN4O2/c1-18-16-22(32)24(25(20-7-8-20)31(18)17-19-5-9-21(27)10-6-19)26(33)30-14-12-29(13-15-30)23-4-2-3-11-28-23/h2-6,9-11,16,20H,7-8,12-15,17H2,1H3
• InChIKey: DTJYBRXQQZCGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-cyclopropyl-1-[(4-fluorophenyl)methyl]-6-methyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-cyclopropyl-1-(4-fluorobenzyl)-6-methyl-3-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.82753
• LogD (pH = 7.4): 3.652631
• Log P: 3.694567
• 摩尔折射率: 128.9668 cm^3
• 极化性: 47.19463 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -5.57
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5