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

• ChemBase编号: 460767
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H32FN3O2/c1-18-15-22(30-3)10-11-23(18)26-24(29)27(2)16-20-5-4-13-28(17-20)14-12-19-6-8-21(25)9-7-19/h6-11,15,20H,4-5,12-14,16-17H2,1-3H3,(H,26,29)
• InChIKey: PDDOJPSJGBQSLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1671634
• LogD (pH = 7.4): 2.7631311
• Log P: 4.3653126
• 摩尔折射率: 120.6498 cm^3
• 极化性: 45.322613 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: 3.69
• LOG S: -5.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6