N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 550511
• 分子式: C20H22F3N3O3
• 平均质量: 409.4021896
• 单一同位素质量: 409.16132624
• SMILES: C(c1cnc(N2CC(NCc3c(cc4c(c3)OCO4)OC)CCC2)cc1)(F)(F)F
• Canonical SMILES: COc1cc2OCOc2cc1CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O3/c1-27-16-8-18-17(28-12-29-18)7-13(16)9-24-15-3-2-6-26(11-15)19-5-4-14(10-25-19)20(21,22)23/h4-5,7-8,10,15,24H,2-3,6,9,11-12H2,1H3
• InChIKey: ZGTWOWATIZMULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7373933
• LogD (pH = 7.4): 2.370526
• Log P: 3.6271198
• 摩尔折射率: 101.3952 cm^3
• 极化性: 38.097996 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.89
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 4