N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 355084
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C23H34N2O4/c1-24(13-11-18-7-10-22(27-3)23(14-18)28-4)19-6-5-12-25(15-19)16-20-8-9-21(29-20)17-26-2/h7-10,14,19H,5-6,11-13,15-17H2,1-4H3
• InChIKey: JTFODVSMNAUHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[5-(methoxymethyl)-2-furyl]methyl}-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5660963
• LogD (pH = 7.4): 0.7823868
• Log P: 2.952668
• 摩尔折射率: 115.9605 cm^3
• 极化性: 45.01037 Å^3
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -1.6
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 7