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

• ChemBase编号: 605626
• 分子式: C28H34N4OS
• 平均质量: 474.66076
• 单一同位素质量: 474.24533273
• SMILES: c1(c(scn1)CNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1scnc1c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C28H34N4OS/c33-27(17-21-7-4-5-8-21)31-24-11-6-12-25(18-24)32-15-13-23(14-16-32)29-19-26-28(30-20-34-26)22-9-2-1-3-10-22/h1-3,6,9-12,18,20-21,23,29H,4-5,7-8,13-17,19H2,(H,31,33)
• InChIKey: NPJHCZANNCAGIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0930605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2467945
• LogD (pH = 7.4): 3.551607
• Log P: 5.3690743
• 摩尔折射率: 141.0516 cm^3
• 极化性: 55.017082 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.94
• LOG S: -7.02
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8