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

• ChemBase编号: 628534
• 分子式: C22H26ClF2N3O
• 平均质量: 421.9111464
• 单一同位素质量: 421.17324659
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Nc1ccc(cc1F)F)C
• InChI: InChI=1S/C22H26ClF2N3O/c1-27(22(29)26-21-9-8-19(24)13-20(21)25)14-17-3-2-11-28(15-17)12-10-16-4-6-18(23)7-5-16/h4-9,13,17H,2-3,10-12,14-15H2,1H3,(H,26,29)
• InChIKey: NDPZYTASIISHLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.545586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5172646
• LogD (pH = 7.4): 3.0715945
• Log P: 4.756309
• 摩尔折射率: 114.1666 cm^3
• 极化性: 42.607346 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.28
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6