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

• ChemBase编号: 489988
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)C)CN1CCC(CNC(=O)c2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(c1cccc(c1C)C)NCC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O/c1-15-5-4-6-18(16(15)2)20(25)22-13-17-7-10-24(11-8-17)14-19-21-9-12-23(19)3/h4-6,9,12,17H,7-8,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: INWUQGWTYWJCCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7609654
• LogD (pH = 7.4): 2.2063334
• Log P: 2.4646575
• 摩尔折射率: 102.1757 cm^3
• 极化性: 38.5464 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5