N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methylfuran-3-carbonyl)piperidin-3-amine

• ChemBase编号: 756264
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(occ1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2ccoc2C)C)ccc1OC
• InChI: InChI=1S/C22H30N2O4/c1-16-19(10-13-28-16)22(25)24-11-5-6-18(15-24)23(2)12-9-17-7-8-20(26-3)21(14-17)27-4/h7-8,10,13-14,18H,5-6,9,11-12,15H2,1-4H3
• InChIKey: XHRQYASZKZLZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methylfuran-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methylfuran-3-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methyl-3-furoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3547942
• LogD (pH = 7.4): 1.2821919
• Log P: 2.793046
• 摩尔折射率: 110.1172 cm^3
• 极化性: 41.883904 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.01
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5