3-(2,5-dimethoxyphenyl)-1-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea

• ChemBase编号: 574881
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C)OC
• InChI: InChI=1S/C24H32FN3O3/c1-27(24(29)26-22-15-21(30-2)10-11-23(22)31-3)16-19-5-4-13-28(17-19)14-12-18-6-8-20(25)9-7-18/h6-11,15,19H,4-5,12-14,16-17H2,1-3H3,(H,26,29)
• InChIKey: BGJBKPDLYXUISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• 别名: N'-(2,5-dimethoxyphenyl)-N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.667679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49607962
• LogD (pH = 7.4): 2.0920343
• Log P: 3.69422
• 摩尔折射率: 122.0718 cm^3
• 极化性: 46.086086 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.03
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6