3-chloro-5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 770515
• 分子式: C18H18ClN5OS
• 平均质量: 387.88642
• 单一同位素质量: 387.0920589
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(Cl)cnc2)CC1)Cc1ncsc1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H18ClN5OS/c19-15-7-14(8-20-9-15)18(25)23-4-1-13(2-5-23)17-21-3-6-24(17)10-16-11-26-12-22-16/h3,6-9,11-13H,1-2,4-5,10H2
• InChIKey: NSHLGFSTPQRGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-chloro-5-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-chloro-5-({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): 0.9651845
• LogD (pH = 7.4): 1.5929272
• Log P: 1.6203213
• 摩尔折射率: 100.9649 cm^3
• 极化性: 38.230503 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: 0.45
• LOG S: -2.41
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4