N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 700239
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H34N4O3/c1-29-23-9-5-4-8-22(23)28-25(29)18-30-14-6-7-19(17-30)10-13-26(31)27-16-20-11-12-21(32-2)15-24(20)33-3/h4-5,8-9,11-12,15,19H,6-7,10,13-14,16-18H2,1-3H3,(H,27,31)
• InChIKey: YHLJGRGOBBLVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.396771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.947982
• LogD (pH = 7.4): 2.6449716
• Log P: 3.1078417
• 摩尔折射率: 129.4738 cm^3
• 极化性: 51.46012 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.63
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7