ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 520435
• 分子式: C21H26ClF2N3O2
• 平均质量: 425.8998464
• 单一同位素质量: 425.16816121
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c(C)nn(c1Cl)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H26ClF2N3O2/c1-4-29-20(28)21(11-15-6-7-16(23)10-18(15)24)8-5-9-27(13-21)12-17-14(2)25-26(3)19(17)22/h6-7,10H,4-5,8-9,11-13H2,1-3H3
• InChIKey: QAPQRLYMPJBJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0106301
• LogD (pH = 7.4): 3.6227944
• Log P: 3.9444392
• 摩尔折射率: 120.2769 cm^3
• 极化性: 41.55487 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5