4-{1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 416276
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(cc(c(c1)OC)OCC)Cl)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C19H24ClN3O2/c1-3-25-19-10-16(20)15(9-18(19)24-2)12-23-8-4-5-14(11-23)17-6-7-21-13-22-17/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3
• InChIKey: LDMSJZIEYFDPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 4-{1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperidin-3-yl}pyrimidine
• 别名: 4-[1-(2-chloro-4-ethoxy-5-methoxybenzyl)piperidin-3-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1933038
• LogD (pH = 7.4): 2.8343885
• Log P: 3.193622
• 摩尔折射率: 99.9785 cm^3
• 极化性: 38.64539 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6