N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 419153
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: C(=O)(Nc1ccc(N2CCC(NC(Cc3scnc3)C)CC2)cc1)C1CCCC1
• Canonical SMILES: CC(Cc1scnc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C23H32N4OS/c1-17(14-22-15-24-16-29-22)25-20-10-12-27(13-11-20)21-8-6-19(7-9-21)26-23(28)18-4-2-3-5-18/h6-9,15-18,20,25H,2-5,10-14H2,1H3,(H,26,28)
• InChIKey: WRXYAIDBZGETFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6423545
• LogD (pH = 7.4): 1.5253888
• Log P: 3.8526332
• 摩尔折射率: 120.9965 cm^3
• 极化性: 45.80024 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: 2.9
• LOG S: -5.2
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7