N-[(2-fluorophenyl)methyl]-4-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}benzamide

• ChemBase编号: 754655
• 分子式: C28H32FN5O
• 平均质量: 473.5849832
• 单一同位素质量: 473.25908889
• SMILES: N1(c2ncccc2)CCN(C2CCN(c3ccc(C(=O)NCc4c(F)cccc4)cc3)CC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1ccccn1)NCc1ccccc1F
• InChI: InChI=1S/C28H32FN5O/c29-26-6-2-1-5-23(26)21-31-28(35)22-8-10-24(11-9-22)32-15-12-25(13-16-32)33-17-19-34(20-18-33)27-7-3-4-14-30-27/h1-11,14,25H,12-13,15-21H2,(H,31,35)
• InChIKey: TVYSLSXTSMEBFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}benzamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}benzamide
• 别名: N-(2-fluorobenzyl)-4-{4-[4-(2-pyridinyl)-1-piperazinyl]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.570493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3935549
• LogD (pH = 7.4): 3.3230073
• Log P: 4.1646123
• 摩尔折射率: 139.447 cm^3
• 极化性: 51.85954 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 3.69
• LOG S: -7.16
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6