1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[3-(pyridin-3-yl)propyl]urea

• ChemBase编号: 349502
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(Cc2cc(NC(=O)NCCCc3cnccc3)ccc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1C)NCCCc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-18-7-2-3-14-26(18)17-20-8-4-11-21(15-20)25-22(27)24-13-6-10-19-9-5-12-23-16-19/h4-5,8-9,11-12,15-16,18H,2-3,6-7,10,13-14,17H2,1H3,(H2,24,25,27)
• InChIKey: SKCHBJFPBMNLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[3-(pyridin-3-yl)propyl]urea
• IUPAC传统名: 1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-[3-(pyridin-3-yl)propyl]urea
• 别名: N-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-N'-(3-pyridin-3-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.5020275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25477868
• LogD (pH = 7.4): 1.9381003
• Log P: 3.5494552
• 摩尔折射率: 111.4096 cm^3
• 极化性: 42.41737 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.37
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7