(2E)-1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one

• ChemBase编号: 447814
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(C(=O)/C=C/c2occc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)/C=C/c2ccco2)C)ccc1OC
• InChI: InChI=1S/C23H30N2O4/c1-24(14-12-18-8-10-21(27-2)22(16-18)28-3)19-6-4-13-25(17-19)23(26)11-9-20-7-5-15-29-20/h5,7-11,15-16,19H,4,6,12-14,17H2,1-3H3/b11-9+
• InChIKey: PIIJJABQOUCRKI-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2E)-3-(2-furyl)-2-propenoyl]-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): -0.12910552
• LogD (pH = 7.4): 1.5078748
• Log P: 3.0187433
• 摩尔折射率: 114.5907 cm^3
• 极化性: 43.84291 Å^3
• 极化表面积: 55.15 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: 3.63
• LOG S: -3.4
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6