1-(1-methylpiperidin-4-yl)-3-phenyl-1-(2-phenylethyl)urea

• ChemBase编号: 454579
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)Nc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Nc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-23-15-13-20(14-16-23)24(17-12-18-8-4-2-5-9-18)21(25)22-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,22,25)
• InChIKey: KQLCYZPYJONTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-3-phenyl-1-(2-phenylethyl)urea
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-3-phenyl-1-(2-phenylethyl)urea
• 别名: N-(1-methyl-4-piperidinyl)-N'-phenyl-N-(2-phenylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.39832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5437444
• LogD (pH = 7.4): 2.3047273
• Log P: 3.3647032
• 摩尔折射率: 104.2098 cm^3
• 极化性: 39.65175 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.88
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5