3-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(pyridin-3-yl)urea

• ChemBase编号: 346976
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(Nc1cnccc1)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-19(22-18-7-4-10-20-15-18)21-11-14-23-12-8-17(9-13-23)16-5-2-1-3-6-16/h1-7,10,15,17H,8-9,11-14H2,(H2,21,22,24)
• InChIKey: FVBJEPBZLWSNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(pyridin-3-yl)urea
• IUPAC传统名: 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1-(pyridin-3-yl)urea
• 别名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-N'-pyridin-3-ylurea

理论计算性质

JChem

• Acid pKa: 12.170395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.52780557
• LogD (pH = 7.4): 1.2681907
• Log P: 2.173248
• 摩尔折射率: 97.1422 cm^3
• 极化性: 36.81365 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.82
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5