4-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-4-yl)-2-methylpyrimidine

• ChemBase编号: 557116
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(C2CCN(Cc3cc(c(cc3)OC)COCC)CC2)ccnc1C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C21H29N3O2/c1-4-26-15-19-13-17(5-6-21(19)25-3)14-24-11-8-18(9-12-24)20-7-10-22-16(2)23-20/h5-7,10,13,18H,4,8-9,11-12,14-15H2,1-3H3
• InChIKey: PNWREYMIWHHANP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11751382
• LogD (pH = 7.4): 1.9095874
• Log P: 2.8712244
• 摩尔折射率: 105.056 cm^3
• 极化性: 40.39365 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: 1.76
• LOG S: -2.29
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7