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

• ChemBase编号: 436794
• 分子式: C29H38N4OS
• 平均质量: 490.70322
• 单一同位素质量: 490.27663286
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCCc1scnc1C)CCCCc1ccccc1
• InChI: InChI=1S/C29H38N4OS/c1-23-28(35-22-31-23)11-7-19-30-25-17-20-33(21-18-25)27-15-13-26(14-16-27)32-29(34)12-6-5-10-24-8-3-2-4-9-24/h2-4,8-9,13-16,22,25,30H,5-7,10-12,17-21H2,1H3,(H,32,34)
• InChIKey: DWONVHOWJDXQSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.799845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2781608
• LogD (pH = 7.4): 2.8742921
• Log P: 5.5111094
• 摩尔折射率: 147.7375 cm^3
• 极化性: 55.97293 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.95
• LOG S: -7.8
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 12