6-methyl-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 481396
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: n1(c(ncc1)C1CCN(c2c(C#N)ccc(n2)C)CC1)Cc1ncsc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C19H20N6S/c1-14-2-3-16(10-20)19(23-14)24-7-4-15(5-8-24)18-21-6-9-25(18)11-17-12-26-13-22-17/h2-3,6,9,12-13,15H,4-5,7-8,11H2,1H3
• InChIKey: BLEHRYQVDJDMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4597237
• LogD (pH = 7.4): 2.2828493
• Log P: 2.4082518
• 摩尔折射率: 102.3435 cm^3
• 极化性: 38.11406 Å^3
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.33
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4