N-methyl-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 317547
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5OS/c1-11-5-3-7-13-15(11)22-16(20-13)12-6-4-8-23(9-12)17(24)14-10-25-18(19-2)21-14/h3,5,7,10,12H,4,6,8-9H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: WDUDERSVELFTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.2375765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.479526
• LogD (pH = 7.4): 2.8144577
• Log P: 2.8212633
• 摩尔折射率: 99.4679 cm^3
• 极化性: 38.074993 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.72
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3