3-(2-chloropyridin-3-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 531913
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: C(=O)(Nc1c(nccc1)Cl)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1Cl)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H20ClN5O/c18-16-15(5-3-9-20-16)22-17(24)21-13-6-10-23(11-7-13)12-14-4-1-2-8-19-14/h1-5,8-9,13H,6-7,10-12H2,(H2,21,22,24)
• InChIKey: FRBCSVJQFHCHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloropyridin-3-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(2-chloropyridin-3-yl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• 别名: N-(2-chloropyridin-3-yl)-N'-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.360952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3434067
• LogD (pH = 7.4): 1.12403
• Log P: 1.3227148
• 摩尔折射率: 95.5882 cm^3
• 极化性: 36.099968 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.5
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4