2-fluoro-N-[4-(4-{[phenyl(pyridin-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 526890
• 分子式: C30H29FN4O
• 平均质量: 480.5758632
• 单一同位素质量: 480.23253979
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NC(c3ccncc3)c3ccccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C30H29FN4O/c31-28-9-5-4-8-27(28)30(36)34-24-10-12-26(13-11-24)35-20-16-25(17-21-35)33-29(22-6-2-1-3-7-22)23-14-18-32-19-15-23/h1-15,18-19,25,29,33H,16-17,20-21H2,(H,34,36)
• InChIKey: XJODPVTUHGCXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[4-(4-{[phenyl(pyridin-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-fluoro-N-[4-(4-{[phenyl(pyridin-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-fluoro-N-[4-(4-{[phenyl(4-pyridinyl)methyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.164121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2442687
• LogD (pH = 7.4): 3.774462
• Log P: 5.2506757
• 摩尔折射率: 143.1314 cm^3
• 极化性: 53.862747 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -6.79
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7