ethyl 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 335606
• 分子式: C23H28ClN3O2
• 平均质量: 413.94032
• 单一同位素质量: 413.18700483
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C23H28ClN3O2/c1-2-29-22(28)23(13-17-3-4-17)9-11-27(12-10-23)16-18-14-25-21(26-15-18)19-5-7-20(24)8-6-19/h5-8,14-15,17H,2-4,9-13,16H2,1H3
• InChIKey: PHFLZPRECGTISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5273936
• LogD (pH = 7.4): 4.219393
• Log P: 4.65579
• 摩尔折射率: 125.8299 cm^3
• 极化性: 45.449215 Å^3
• 极化表面积: 55.32 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: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.62
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6