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

• ChemBase编号: 645175
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(cc2)OC)COCC)CCC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H34N2O2/c1-3-29-19-23-15-20(10-11-25(23)28-2)16-26-13-6-9-24(18-26)27-14-12-21-7-4-5-8-22(21)17-27/h4-5,7-8,10-11,15,24H,3,6,9,12-14,16-19H2,1-2H3
• InChIKey: QLOVANYUEHBDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[3-(ethoxymethyl)-4-methoxybenzyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.128597
• LogD (pH = 7.4): 2.8825388
• Log P: 4.2381268
• 摩尔折射率: 120.5321 cm^3
• 极化性: 46.770542 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.38
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4