2,4-dimethyl-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 556674
• 分子式: C30H32N4OS
• 平均质量: 496.66628
• 单一同位素质量: 496.22968266
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCc3c(ncs3)c3ccccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C30H32N4OS/c1-21-8-13-27(22(2)18-21)30(35)33-25-9-11-26(12-10-25)34-16-14-24(15-17-34)31-19-28-29(32-20-36-28)23-6-4-3-5-7-23/h3-13,18,20,24,31H,14-17,19H2,1-2H3,(H,33,35)
• InChIKey: UNHLPGQBZBBQMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2674334
• LogD (pH = 7.4): 4.5750504
• Log P: 6.3925567
• 摩尔折射率: 150.6282 cm^3
• 极化性: 57.812157 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.0
• LOG S: -7.71
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7