N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 448647
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: c1(nccs1)C(NC1CCN(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CC1)C
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NC(c1nccs1)C
• InChI: InChI=1S/C27H34N4O2S/c1-20(27-29-15-18-34-27)30-23-12-16-31(17-13-23)24-9-7-21(8-10-24)19-26(32)28-14-11-22-5-3-4-6-25(22)33-2/h3-10,15,18,20,23,30H,11-14,16-17,19H2,1-2H3,(H,28,32)
• InChIKey: PZOGPUBBMSPCKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2133051
• LogD (pH = 7.4): 2.957502
• Log P: 3.6601892
• 摩尔折射率: 138.1422 cm^3
• 极化性: 53.20765 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -6.08
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9