3-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-1-phenylurea

• ChemBase编号: 412532
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-25(23(27)24-21-8-4-3-5-9-21)17-20-7-6-15-26(18-20)16-14-19-10-12-22(28-2)13-11-19/h3-5,8-13,20H,6-7,14-18H2,1-2H3,(H,24,27)
• InChIKey: KCEATMOPFXMNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-1-phenylurea
• IUPAC传统名: 3-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methyl-1-phenylurea
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.446976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45572817
• LogD (pH = 7.4): 1.9931788
• Log P: 3.7091894
• 摩尔折射率: 115.3922 cm^3
• 极化性: 43.917305 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6