2-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 367798
• 分子式: C23H26ClFN2O3
• 平均质量: 432.9155432
• 单一同位素质量: 432.1615986
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C23H26ClFN2O3/c1-29-21-10-15-7-9-26(13-16(15)11-22(21)30-2)18-4-3-8-27(14-18)23(28)19-6-5-17(25)12-20(19)24/h5-6,10-12,18H,3-4,7-9,13-14H2,1-2H3
• InChIKey: BGVDSMSTRLQVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(2-chloro-4-fluorobenzoyl)-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): 2.0825794
• LogD (pH = 7.4): 3.6636248
• Log P: 3.9512131
• 摩尔折射率: 116.0299 cm^3
• 极化性: 44.093216 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: 3.98
• LOG S: -4.35
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2