1-(3,4-difluorophenyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 681517
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: N1(c2cc(c(cc2)F)F)CCC(NCC2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N2O2/c1-27-21-4-2-3-16-11-15(14-28-22(16)21)13-25-17-7-9-26(10-8-17)18-5-6-19(23)20(24)12-18/h2-6,12,15,17,25H,7-11,13-14H2,1H3
• InChIKey: APLYKTUVTZSGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(3,4-difluorophenyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidin-4-amine
• 别名: 1-(3,4-difluorophenyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42181385
• LogD (pH = 7.4): 1.1189301
• Log P: 3.6412401
• 摩尔折射率: 106.011 cm^3
• 极化性: 40.155357 Å^3
• 极化表面积: 33.73 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.54
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5