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

• ChemBase编号: 858220
• 分子式: C30H32N4OS
• 平均质量: 496.66628
• 单一同位素质量: 496.22968266
• SMILES: c1(c(scn1)CNC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C30H32N4OS/c35-29(16-11-23-7-3-1-4-8-23)33-26-12-14-27(15-13-26)34-19-17-25(18-20-34)31-21-28-30(32-22-36-28)24-9-5-2-6-10-24/h1-10,12-15,22,25,31H,11,16-21H2,(H,33,35)
• InChIKey: BRTZARBVABCIDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.778091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6648479
• LogD (pH = 7.4): 3.9729352
• Log P: 5.7904477
• 摩尔折射率: 149.1982 cm^3
• 极化性: 57.995495 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 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: -7.52
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9