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

• ChemBase编号: 777725
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2c(nccc2)OC)CCC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C19H21N5O2S/c1-26-18-16(5-2-6-21-18)19(25)24-8-3-4-14(10-24)17-20-7-9-23(17)11-15-12-27-13-22-15/h2,5-7,9,12-14H,3-4,8,10-11H2,1H3
• InChIKey: FYCJGRXGEIZATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methoxy-3-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methoxy-3-({3-[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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96785134
• LogD (pH = 7.4): 1.5831397
• Log P: 1.6089703
• 摩尔折射率: 102.7828 cm^3
• 极化性: 38.84709 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.35
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5