1-(2-benzylphenyl)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea

• ChemBase编号: 630844
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1c(Cc2ccccc2)cccc1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-19-10-13-24(14-11-19)15-12-22-21(26)23-20-9-5-4-8-18(20)16-17-6-2-1-3-7-17/h1-9,19,25H,10-16H2,(H2,22,23,26)
• InChIKey: GSMRYOAHTJBWKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.496109
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.22767183
• LogD (pH = 7.4): 1.964143
• Log P: 2.529585
• 摩尔折射率: 105.975 cm^3
• 极化性: 40.171585 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 2.67
• LOG S: -4.06
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6