3-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1-(pyridin-3-yl)urea

• ChemBase编号: 460542
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(Nc1cnccc1)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O/c25-20(23-19-7-4-11-21-16-19)22-15-18-9-13-24(14-10-18)12-8-17-5-2-1-3-6-17/h1-7,11,16,18H,8-10,12-15H2,(H2,22,23,25)
• InChIKey: ZBJHZHLRCBIQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1-(pyridin-3-yl)urea
• IUPAC传统名: 3-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1-(pyridin-3-yl)urea
• 别名: N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-N'-pyridin-3-ylurea

理论计算性质

JChem

• Acid pKa: 12.175516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9718173
• LogD (pH = 7.4): 0.4726684
• Log P: 2.3839555
• 摩尔折射率: 101.9742 cm^3
• 极化性: 38.6578 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.2
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6