{[3-(difluoromethoxy)phenyl]methyl}(methyl){[1-(propan-2-yl)piperidin-3-yl]methyl}amine

• ChemBase编号: 544208
• 分子式: C18H28F2N2O
• 平均质量: 326.4245264
• 单一同位素质量: 326.21696997
• SMILES: N1(CC(CN(Cc2cc(OC(F)F)ccc2)C)CCC1)C(C)C
• Canonical SMILES: CN(Cc1cccc(c1)OC(F)F)CC1CCCN(C1)C(C)C
• InChI: InChI=1S/C18H28F2N2O/c1-14(2)22-9-5-7-16(13-22)12-21(3)11-15-6-4-8-17(10-15)23-18(19)20/h4,6,8,10,14,16,18H,5,7,9,11-13H2,1-3H3
• InChIKey: YEFVLFJXUHFRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(difluoromethoxy)phenyl]methyl}(methyl){[1-(propan-2-yl)piperidin-3-yl]methyl}amine
• IUPAC传统名: {[3-(difluoromethoxy)phenyl]methyl}[(1-isopropylpiperidin-3-yl)methyl]methylamine
• 别名: 1-[3-(difluoromethoxy)phenyl]-N-[(1-isopropyl-3-piperidinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5919017
• LogD (pH = 7.4): 0.83579105
• Log P: 3.986076
• 摩尔折射率: 90.4105 cm^3
• 极化性: 34.806133 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.8
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7