1-{[4-(difluoromethoxy)phenyl]methyl}-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 409218
• 分子式: C18H29F2N3O
• 平均质量: 341.4391664
• 单一同位素质量: 341.227869
• SMILES: N1(CC(N(CCN(C)C)C)CCC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1ccc(cc1)OC(F)F)C)C
• InChI: InChI=1S/C18H29F2N3O/c1-21(2)11-12-22(3)16-5-4-10-23(14-16)13-15-6-8-17(9-7-15)24-18(19)20/h6-9,16,18H,4-5,10-14H2,1-3H3
• InChIKey: JVRLBFMOZAYPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(difluoromethoxy)phenyl]methyl}-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-{[4-(difluoromethoxy)phenyl]methyl}-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[4-(difluoromethoxy)benzyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8402812
• LogD (pH = 7.4): 0.07470974
• Log P: 3.186583
• 摩尔折射率: 94.3222 cm^3
• 极化性: 36.335175 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -0.33
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6