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

• ChemBase编号: 356014
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C19H21N5O2S/c1-26-18-16(3-2-6-21-18)19(25)23-8-4-14(5-9-23)17-20-7-10-24(17)11-15-12-27-13-22-15/h2-3,6-7,10,12-14H,4-5,8-9,11H2,1H3
• InChIKey: JDSZQQTZHWDOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methoxy-3-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methoxy-3-({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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7979397
• LogD (pH = 7.4): 1.425669
• Log P: 1.4530628
• 摩尔折射率: 102.9368 cm^3
• 极化性: 38.847187 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: 0.37
• LOG S: -2.31
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5