3-(3-cyanophenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 526989
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-24-11-7-19(8-12-24)25(15-16-5-9-22-10-6-16)20(26)23-18-4-2-3-17(13-18)14-21/h2-6,9-10,13,19H,7-8,11-12,15H2,1H3,(H,23,26)
• InChIKey: OAANBRYSMQBJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyanophenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(3-cyanophenyl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(3-cyanophenyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.0082655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2076427
• LogD (pH = 7.4): 0.655443
• Log P: 1.7144657
• 摩尔折射率: 103.0195 cm^3
• 极化性: 38.71175 Å^3
• 极化表面积: 72.26 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: 1
• Log P: 1.94
• LOG S: -2.37
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4