1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[4-(1H-pyrazol-1-yl)butan-2-yl]urea

• ChemBase编号: 424047
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NC(CCn1nccc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NC(CCn1cccn1)C
• InChI: InChI=1S/C20H29N5O2/c1-16(8-15-25-12-3-11-21-25)22-20(26)23-17-4-6-18(7-5-17)27-19-9-13-24(2)14-10-19/h3-7,11-12,16,19H,8-10,13-15H2,1-2H3,(H2,22,23,26)
• InChIKey: GRJGZWINPGQCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[4-(1H-pyrazol-1-yl)butan-2-yl]urea
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[4-(pyrazol-1-yl)butan-2-yl]urea
• 别名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[1-methyl-3-(1H-pyrazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 14.179237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2624441
• LogD (pH = 7.4): 0.4733976
• Log P: 1.6763372
• 摩尔折射率: 118.6853 cm^3
• 极化性: 40.793278 Å^3
• 极化表面积: 71.42 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: 1.95
• LOG S: -3.57
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7