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

• ChemBase编号: 622227
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(n(ccn1)C)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C22H32N4O3/c1-25-12-10-23-21(25)16-26-11-4-5-17(15-26)6-9-22(27)24-14-18-7-8-19(28-2)13-20(18)29-3/h7-8,10,12-13,17H,4-6,9,11,14-16H2,1-3H3,(H,24,27)
• InChIKey: LRHWTLPIKKMEHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07981414
• LogD (pH = 7.4): 1.4064958
• Log P: 1.7031137
• 摩尔折射率: 113.5181 cm^3
• 极化性: 43.951458 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: 1.8
• LOG S: -3.33
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7