N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 716376
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1nc(ccc1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cccc(n2)C)C)ccc1OC
• InChI: InChI=1S/C23H33N3O2/c1-18-7-5-8-20(24-18)16-26-13-6-9-21(17-26)25(2)14-12-19-10-11-22(27-3)23(15-19)28-4/h5,7-8,10-11,15,21H,6,9,12-14,16-17H2,1-4H3
• InChIKey: SZZXTIMATUOOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42723674
• LogD (pH = 7.4): 0.9404027
• Log P: 3.091813
• 摩尔折射率: 114.0374 cm^3
• 极化性: 44.65851 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.46
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6