1-[4-(ethylsulfanyl)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 779469
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(Nc1ccc(SCC)cc1)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H26N4OS/c1-2-26-19-7-5-17(6-8-19)22-20(25)23-18-9-12-24(13-10-18)15-16-4-3-11-21-14-16/h3-8,11,14,18H,2,9-10,12-13,15H2,1H3,(H2,22,23,25)
• InChIKey: YTTIOJZDNKFAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylsulfanyl)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 1-[4-(ethylsulfanyl)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
• 别名: N-[4-(ethylthio)phenyl]-N'-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.598055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12185275
• LogD (pH = 7.4): 1.8760343
• Log P: 2.5159407
• 摩尔折射率: 109.9579 cm^3
• 极化性: 41.769547 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.79
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6