2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 547023
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncccc2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H19N5OS/c24-18(16-3-1-2-6-19-16)22-8-4-14(5-9-22)17-20-7-10-23(17)11-15-12-25-13-21-15/h1-3,6-7,10,12-14H,4-5,8-9,11H2
• InChIKey: SUWPJLFSUCMQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7470521
• LogD (pH = 7.4): 1.3747337
• Log P: 1.4021269
• 摩尔折射率: 95.7881 cm^3
• 极化性: 36.306217 Å^3
• 极化表面积: 63.91 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: -0.31
• LOG S: -2.82
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4