4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)pyrimidine

• ChemBase编号: 684854
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(CC(c2ncncc2)CCC1)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H27N3O2/c1-3-25-14-18-11-16(6-7-20(18)24-2)12-23-10-4-5-17(13-23)19-8-9-21-15-22-19/h6-9,11,15,17H,3-5,10,12-14H2,1-2H3
• InChIKey: PKWSMHKSESCACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)pyrimidine
• 别名: 4-{1-[3-(ethoxymethyl)-4-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): -0.164598
• LogD (pH = 7.4): 1.6009411
• Log P: 2.6230254
• 摩尔折射率: 100.2776 cm^3
• 极化性: 38.627342 Å^3
• 极化表面积: 47.48 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: 1.89
• LOG S: -2.3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7