(2E)-3-(3,4-dimethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]prop-2-enamide

• ChemBase编号: 827806
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)/C=C/c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)NC2CCCN(C2)C2CCN(CC2)C)ccc1OC
• InChI: InChI=1S/C22H33N3O3/c1-24-13-10-19(11-14-24)25-12-4-5-18(16-25)23-22(26)9-7-17-6-8-20(27-2)21(15-17)28-3/h6-9,15,18-19H,4-5,10-14,16H2,1-3H3,(H,23,26)/b9-7+
• InChIKey: AVDGQMVRHMEWGS-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]prop-2-enamide
• 别名: (2E)-3-(3,4-dimethoxyphenyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.612286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.097602
• LogD (pH = 7.4): -0.45463204
• Log P: 1.7484924
• 摩尔折射率: 113.3866 cm^3
• 极化性: 43.78105 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.75
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4