2-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 398631
• 分子式: C27H32N4OS
• 平均质量: 460.63418
• 单一同位素质量: 460.22968266
• SMILES: c1(c(scn1)CNC1CCN(c2ccc(CC(=O)N3CCCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C27H32N4OS/c32-26(31-14-4-5-15-31)18-21-8-10-24(11-9-21)30-16-12-23(13-17-30)28-19-25-27(29-20-33-25)22-6-2-1-3-7-22/h1-3,6-11,20,23,28H,4-5,12-19H2
• InChIKey: AUGYHKUKFXNZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8274925
• LogD (pH = 7.4): 2.1402075
• Log P: 3.9577842
• 摩尔折射率: 135.4765 cm^3
• 极化性: 53.18161 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.78
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7