2-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 643839
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O/c1-31-25-10-8-22(9-11-25)26-27-15-20(16-28-26)17-29-13-4-7-24(19-29)30-14-12-21-5-2-3-6-23(21)18-30/h2-3,5-6,8-11,15-16,24H,4,7,12-14,17-19H2,1H3
• InChIKey: SAMFYTMCPRPHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3206304
• LogD (pH = 7.4): 3.139401
• Log P: 4.3283386
• 摩尔折射率: 136.2918 cm^3
• 极化性: 49.060905 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.26
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4