1-[(4-methoxyphenyl)methyl]-3-(1-methylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea

• ChemBase编号: 643964
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O2/c1-24-13-9-19(10-14-24)25(16-18-7-11-22-12-8-18)21(26)23-15-17-3-5-20(27-2)6-4-17/h3-8,11-12,19H,9-10,13-16H2,1-2H3,(H,23,26)
• InChIKey: OOVOKRQRGBYTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5145059
• LogD (pH = 7.4): 0.34858087
• Log P: 1.407603
• 摩尔折射率: 106.8153 cm^3
• 极化性: 41.250454 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.06
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6