N-(3,5-dimethoxyphenyl)-3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 623543
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)CCn2ccnc2C)cc(c1)OC
• InChI: InChI=1S/C23H32N4O4/c1-17-24-9-12-26(17)11-8-23(29)27-10-4-5-18(16-27)6-7-22(28)25-19-13-20(30-2)15-21(14-19)31-3/h9,12-15,18H,4-8,10-11,16H2,1-3H3,(H,25,28)
• InChIKey: VBAJKHSDOBMPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-{1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.436076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.447646
• LogD (pH = 7.4): 1.2164013
• Log P: 1.460116
• 摩尔折射率: 119.4345 cm^3
• 极化性: 45.49129 Å^3
• 极化表面积: 85.69 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: 1.71
• LOG S: -4.99
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7