2-(3-chlorophenyl)-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 534918
• 分子式: C26H30ClN3OS
• 平均质量: 468.0539
• 单一同位素质量: 467.17981128
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(NC(Cc2cscc2)C)CC1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H30ClN3OS/c1-19(15-21-11-14-32-18-21)28-24-9-12-30(13-10-24)25-7-5-23(6-8-25)29-26(31)17-20-3-2-4-22(27)16-20/h2-8,11,14,16,18-19,24,28H,9-10,12-13,15,17H2,1H3,(H,29,31)
• InChIKey: XAFXVCDSBAHJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[4-(4-{[1-methyl-2-(3-thienyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.492957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3846617
• LogD (pH = 7.4): 3.0640476
• Log P: 5.611294
• 摩尔折射率: 135.9249 cm^3
• 极化性: 51.490044 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 4.98
• LOG S: -6.96
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8