4-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)thiomorpholine

• ChemBase编号: 596144
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N2CCSCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)N1CCSCC1
• InChI: InChI=1S/C20H27N5OS/c26-20(17-5-6-19(21-16-17)23-12-14-27-15-13-23)25-10-2-1-4-18(25)7-11-24-9-3-8-22-24/h3,5-6,8-9,16,18H,1-2,4,7,10-15H2
• InChIKey: CEUSOWQKGLMQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)thiomorpholine
• IUPAC传统名: 4-(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)thiomorpholine
• 别名: 4-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2324939
• LogD (pH = 7.4): 2.3157206
• Log P: 2.3168998
• 摩尔折射率: 122.5451 cm^3
• 极化性: 41.669796 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -5.24
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5