2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 627834
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H29FN2O2/c1-27-22-12-17-9-11-26(15-19(17)13-23(22)28-2)20-7-5-10-25(16-20)14-18-6-3-4-8-21(18)24/h3-4,6,8,12-13,20H,5,7,9-11,14-16H2,1-2H3
• InChIKey: LFUXKDCBWQSYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(2-fluorobenzyl)-3-piperidinyl]-6,7-dimethoxy-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): 1.1505777
• LogD (pH = 7.4): 2.9436698
• Log P: 3.9905727
• 摩尔折射率: 110.896 cm^3
• 极化性: 42.69171 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -2.55
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3