2-cyclopentyl-N-[3-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 649612
• 分子式: C25H36N4OS
• 平均质量: 440.64454
• 单一同位素质量: 440.26098279
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(CC1)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCCc1scnc1C)CC1CCCC1
• InChI: InChI=1S/C25H36N4OS/c1-19-24(31-18-27-19)10-5-13-26-21-11-14-29(15-12-21)23-9-4-8-22(17-23)28-25(30)16-20-6-2-3-7-20/h4,8-9,17-18,20-21,26H,2-3,5-7,10-16H2,1H3,(H,28,30)
• InChIKey: CUZBPHZRSAVHKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9706418
• LogD (pH = 7.4): 1.563821
• Log P: 4.2005987
• 摩尔折射率: 130.3889 cm^3
• 极化性: 49.400814 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -6.57
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9