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

• ChemBase编号: 595815
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCc3c(C2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C24H32N2O3/c1-27-22-13-18(14-23(28-2)24(22)29-3)15-25-11-6-9-21(17-25)26-12-10-19-7-4-5-8-20(19)16-26/h4-5,7-8,13-14,21H,6,9-12,15-17H2,1-3H3
• InChIKey: MPZOKSYLOMUDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(3,4,5-trimethoxybenzyl)-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): 0.80821383
• LogD (pH = 7.4): 2.6165655
• Log P: 3.6901994
• 摩尔折射率: 117.1428 cm^3
• 极化性: 45.57248 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.5
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3