2-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 627853
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O/c1-18-23-14-22(29-2)9-10-24(23)26-25(18)17-27-12-5-8-21(16-27)28-13-11-19-6-3-4-7-20(19)15-28/h3-4,6-7,9-10,14,21,26H,5,8,11-13,15-17H2,1-2H3
• InChIKey: RWBHOBODSVVHJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.04272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2901992
• LogD (pH = 7.4): 2.9587667
• Log P: 4.5377264
• 摩尔折射率: 120.2216 cm^3
• 极化性: 47.58434 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -3.91
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 3