3-[(3-hydroxypiperidin-3-yl)methyl]-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea

• ChemBase编号: 770992
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(Nc1ccc(SCCc2ncccc2)cc1)NCC1(O)CNCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)SCCc1ccccn1)NCC1(O)CCCNC1
• InChI: InChI=1S/C20H26N4O2S/c25-19(23-15-20(26)10-3-11-21-14-20)24-17-5-7-18(8-6-17)27-13-9-16-4-1-2-12-22-16/h1-2,4-8,12,21,26H,3,9-11,13-15H2,(H2,23,24,25)
• InChIKey: CLAPXWSGGJGTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-3-yl)methyl]-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• IUPAC传统名: 3-[(3-hydroxypiperidin-3-yl)methyl]-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• 别名: N-[(3-hydroxypiperidin-3-yl)methyl]-N'-{4-[(2-pyridin-2-ylethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.466815
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.6726067
• LogD (pH = 7.4): -0.40236083
• Log P: 1.785639
• 摩尔折射率: 110.0529 cm^3
• 极化性: 42.312157 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.48
• LOG S: -1.98
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7