N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4,5-dimethylfuran-2-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 629420
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(oc(c(c1)C)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1oc(c(c1)C)C)C
• InChI: InChI=1S/C23H34N2O3/c1-17-13-21(28-18(17)2)16-25-11-6-7-20(15-25)24(3)12-10-19-8-9-22(26-4)23(14-19)27-5/h8-9,13-14,20H,6-7,10-12,15-16H2,1-5H3
• InChIKey: PVXPXRFIALVYPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2325013
• LogD (pH = 7.4): 1.6597569
• Log P: 3.8698728
• 摩尔折射率: 114.7068 cm^3
• 极化性: 44.171757 Å^3
• 极化表面积: 38.08 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: 4.74
• LOG S: -2.77
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6