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

• ChemBase编号: 323935
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H23N5S/c1-15-4-2-6-17(22-15)11-23-8-3-5-16(10-23)19-20-7-9-24(19)12-18-13-25-14-21-18/h2,4,6-7,9,13-14,16H,3,5,8,10-12H2,1H3
• InChIKey: LHUBLCRUZBMNBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64489895
• LogD (pH = 7.4): 1.3640822
• Log P: 2.0284305
• 摩尔折射率: 99.7463 cm^3
• 极化性: 38.49122 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.29
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5