2-[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 613005
• 分子式: C28H32N2O2S
• 平均质量: 460.63088
• 单一同位素质量: 460.21844927
• SMILES: c1(C(=O)N2CC(COc3ccc(CN4Cc5c(CC4)cccc5)cc3)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H32N2O2S/c1-21-8-13-27(33-21)28(31)30-15-4-5-23(18-30)20-32-26-11-9-22(10-12-26)17-29-16-14-24-6-2-3-7-25(24)19-29/h2-3,6-13,23H,4-5,14-20H2,1H3
• InChIKey: AFHMYOFRKIROOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2209148
• LogD (pH = 7.4): 4.9853005
• Log P: 5.6901073
• 摩尔折射率: 136.0443 cm^3
• 极化性: 51.857853 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6