3-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-1-[2-(pyridin-2-ylsulfanyl)ethyl]urea

• ChemBase编号: 556092
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(Nc1c(OC2CCN(CC2)C)cccc1)NCCSc1ncccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)NCCSc1ccccn1
• InChI: InChI=1S/C20H26N4O2S/c1-24-13-9-16(10-14-24)26-18-7-3-2-6-17(18)23-20(25)22-12-15-27-19-8-4-5-11-21-19/h2-8,11,16H,9-10,12-15H2,1H3,(H2,22,23,25)
• InChIKey: BGAPEMRIFJQEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-1-[2-(pyridin-2-ylsulfanyl)ethyl]urea
• IUPAC传统名: 3-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-1-[2-(pyridin-2-ylsulfanyl)ethyl]urea
• 别名: N-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[2-(pyridin-2-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.985019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3799925
• LogD (pH = 7.4): 1.3707684
• Log P: 2.5172594
• 摩尔折射率: 111.6164 cm^3
• 极化性: 42.464634 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.88
• LOG S: -4.48
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7