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

• ChemBase编号: 819259
• 分子式: C25H29ClN4OS
• 平均质量: 469.04196
• 单一同位素质量: 468.17506025
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(NC(Cc2scnc2)C)CC1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H29ClN4OS/c1-18(13-24-16-27-17-32-24)28-22-9-11-30(12-10-22)23-7-5-21(6-8-23)29-25(31)15-19-3-2-4-20(26)14-19/h2-8,14,16-18,22,28H,9-13,15H2,1H3,(H,29,31)
• InChIKey: UYQYOZCJYSUWGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4118243
• LogD (pH = 7.4): 2.29484
• Log P: 4.622084
• 摩尔折射率: 133.922 cm^3
• 极化性: 50.618557 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -6.38
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8