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

• ChemBase编号: 460149
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Nc1ccc(cc1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O2/c1-16(26)18-3-5-19(6-4-18)23-21(27)25(15-17-7-11-22-12-8-17)20-9-13-24(2)14-10-20/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,23,27)
• InChIKey: FCKCEUGEKCVCMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.817185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5060912
• LogD (pH = 7.4): 0.3569939
• Log P: 1.4160172
• 摩尔折射率: 107.7007 cm^3
• 极化性: 40.61543 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.03
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5