3,5-dimethoxy-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 371388
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H28N4O3/c1-14-19(23-13-22-14)12-24-6-4-5-15(11-24)10-21-20(25)16-7-17(26-2)9-18(8-16)27-3/h7-9,13,15H,4-6,10-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: KOGAACTVCIVONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 3,5-dimethoxy-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.828918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6808528
• LogD (pH = 7.4): 0.17224687
• Log P: 0.91855764
• 摩尔折射率: 105.1662 cm^3
• 极化性: 40.0647 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.57
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5