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

• ChemBase编号: 758304
• 分子式: C24H32FN3O
• 平均质量: 397.5287832
• 单一同位素质量: 397.25294088
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Nc1ccc(cc1C)C)C
• InChI: InChI=1S/C24H32FN3O/c1-18-6-11-23(19(2)15-18)26-24(29)27(3)16-21-5-4-13-28(17-21)14-12-20-7-9-22(25)10-8-20/h6-11,15,21H,4-5,12-14,16-17H2,1-3H3,(H,26,29)
• InChIKey: GEMWYBWOQVGDIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.838256
• LogD (pH = 7.4): 3.434224
• Log P: 5.0364056
• 摩尔折射率: 119.2278 cm^3
• 极化性: 44.568638 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6