1-phenyl-3-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}urea

• ChemBase编号: 631812
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(Nc1ccccc1)NCCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1)NCCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O/c25-20(23-19-6-2-1-3-7-19)22-13-10-17-5-4-14-24(15-17)16-18-8-11-21-12-9-18/h1-3,6-9,11-12,17H,4-5,10,13-16H2,(H2,22,23,25)
• InChIKey: LYNKPAQJKLNGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56541604
• LogD (pH = 7.4): 1.1026456
• Log P: 2.5398629
• 摩尔折射率: 101.8202 cm^3
• 极化性: 38.731346 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: 2.28
• LOG S: -2.31
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6