N-(2,4-dimethoxyphenyl)-3-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)propanamide

• ChemBase编号: 316309
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)C1CC21CCCC2
• InChI: InChI=1S/C24H34N2O4/c1-29-18-6-7-20(21(15-18)30-2)25-22(27)8-5-17-9-13-26(14-10-17)23(28)19-16-24(19)11-3-4-12-24/h6-7,15,17,19H,3-5,8-14,16H2,1-2H3,(H,25,27)
• InChIKey: QDMUDLFBQUCTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(spiro[2.4]hept-1-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.809385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0345755
• LogD (pH = 7.4): 3.0345762
• Log P: 3.0345778
• 摩尔折射率: 116.8437 cm^3
• 极化性: 45.05572 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.83
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5