N-[(2-fluorophenyl)methyl]-4-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 431966
• 分子式: C27H34FN3O2
• 平均质量: 451.5761632
• 单一同位素质量: 451.26350556
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(NCC(O)(CC=C)CC=C)CC1
• Canonical SMILES: C=CCC(CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccccc1F)(CC=C)O
• InChI: InChI=1S/C27H34FN3O2/c1-3-15-27(33,16-4-2)20-30-23-13-17-31(18-14-23)24-11-9-21(10-12-24)26(32)29-19-22-7-5-6-8-25(22)28/h3-12,23,30,33H,1-2,13-20H2,(H,29,32)
• InChIKey: YCZUINYNYSTYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)benzamide
• 别名: 4-{4-[(2-allyl-2-hydroxy-4-penten-1-yl)amino]-1-piperidinyl}-N-(2-fluorobenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.267741
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.77092856
• LogD (pH = 7.4): 1.3053249
• Log P: 3.9997952
• 摩尔折射率: 133.1346 cm^3
• 极化性: 50.25525 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.07
• LOG S: -5.81
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 11