4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase编号: 696137
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: N1(C(=O)c2ccc(NCc3c(ccs3)C)cc2)CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)NCc1sccc1C)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C23H28N4OS/c1-17-9-13-29-22(17)14-25-21-7-5-20(6-8-21)23(28)27-11-3-4-19(16-27)15-26-12-10-24-18(26)2/h5-10,12-13,19,25H,3-4,11,14-16H2,1-2H3
• InChIKey: IOSMEELBMPJASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC传统名: 4-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}-N-[(3-methylthiophen-2-yl)methyl]aniline
• 别名: 4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}carbonyl)-N-[(3-methyl-2-thienyl)methyl]aniline

理论计算性质

JChem

• Acid pKa: 18.82905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.422054
• LogD (pH = 7.4): 3.1909308
• Log P: 3.435103
• 摩尔折射率: 120.1997 cm^3
• 极化性: 44.633656 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6