2-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 788936
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-24-12-10-20(11-13-24)28-21-8-7-18(15-22(21)27-2)23(26)25-14-9-17-5-3-4-6-19(17)16-25/h3-8,15,20H,9-14,16H2,1-2H3
• InChIKey: UVCZCJAEWOYOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}-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): -0.08251608
• LogD (pH = 7.4): 1.6771269
• Log P: 2.7470634
• 摩尔折射率: 111.2295 cm^3
• 极化性: 42.586082 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.38
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3