3-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-1-(2-phenylethyl)urea

• ChemBase编号: 541893
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)NCCc1ccccc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C25H35N3O2/c1-27(25(29)26-16-14-21-9-4-3-5-10-21)19-22-11-8-17-28(20-22)18-15-23-12-6-7-13-24(23)30-2/h3-7,9-10,12-13,22H,8,11,14-20H2,1-2H3,(H,26,29)
• InChIKey: NMWAGPXBHSEBKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.536861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54485714
• LogD (pH = 7.4): 2.1728735
• Log P: 3.7047553
• 摩尔折射率: 123.2014 cm^3
• 极化性: 47.619617 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8