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

• ChemBase编号: 495689
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCSCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H27N5OS/c26-20(18-2-3-19(21-16-18)23-12-14-27-15-13-23)24-9-4-17(5-10-24)6-11-25-8-1-7-22-25/h1-3,7-8,16-17H,4-6,9-15H2
• InChIKey: ROKWIXMVBYSTJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)thiomorpholine
• IUPAC传统名: 4-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)thiomorpholine
• 别名: 4-[5-({4-[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): 2.0975232
• LogD (pH = 7.4): 2.181001
• Log P: 2.1821842
• 摩尔折射率: 122.7955 cm^3
• 极化性: 41.59071 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: 2.14
• LOG S: -5.62
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5