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

• ChemBase编号: 708363
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)/C=C/c2c[nH]cn2)C)ccc1OC
• InChI: InChI=1S/C22H30N4O3/c1-25(12-10-17-6-8-20(28-2)21(13-17)29-3)19-5-4-11-26(15-19)22(27)9-7-18-14-23-16-24-18/h6-9,13-14,16,19H,4-5,10-12,15H2,1-3H3,(H,23,24)/b9-7+
• InChIKey: KYMVZISEWJBRNJ-VQHVLOKHSA-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-(1H-imidazol-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(1H-imidazol-4-yl)prop-2-en-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.645726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6404446
• LogD (pH = 7.4): 0.5435495
• Log P: 2.0736878
• 摩尔折射率: 114.7075 cm^3
• 极化性: 43.793976 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 2.29
• LOG S: -3.35
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6