N-[(2-fluorophenyl)methyl]-4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 424083
• 分子式: C25H29FN4OS
• 平均质量: 452.5873632
• 单一同位素质量: 452.20461079
• SMILES: n1c(csc1C)C(NC1CCN(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CC1)C
• Canonical SMILES: Cc1scc(n1)C(NC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C25H29FN4OS/c1-17(24-16-32-18(2)29-24)28-21-11-13-30(14-12-21)22-9-7-19(8-10-22)25(31)27-15-20-5-3-4-6-23(20)26/h3-10,16-17,21,28H,11-15H2,1-2H3,(H,27,31)
• InChIKey: UPOMAISHBUNVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-(2-fluorobenzyl)-4-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.570494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1614228
• LogD (pH = 7.4): 2.8802016
• Log P: 3.823106
• 摩尔折射率: 127.6805 cm^3
• 极化性: 48.203285 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.67
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7