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

• ChemBase编号: 589066
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H19N5O2S/c24-15-2-1-5-19-16(15)18(25)22-7-3-13(4-8-22)17-20-6-9-23(17)10-14-11-26-12-21-14/h1-2,5-6,9,11-13,24H,3-4,7-8,10H2
• InChIKey: HXMTZVZDUYAQQY-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}pyridin-3-ol
• IUPAC传统名: 2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.578452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0842848
• LogD (pH = 7.4): 1.4662895
• Log P: 1.5499718
• 摩尔折射率: 97.769 cm^3
• 极化性: 36.94755 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.5
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4