2,3-dimethyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)benzamide

• ChemBase编号: 506198
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(nc[nH]1)C)CN1CCC(CNC(=O)c2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(c1cccc(c1C)C)NCC1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H28N4O/c1-14-5-4-6-18(15(14)2)20(25)21-11-17-7-9-24(10-8-17)12-19-16(3)22-13-23-19/h4-6,13,17H,7-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: ZHUZTUVMPWXQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)benzamide
• IUPAC传统名: 2,3-dimethyl-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}methyl)benzamide
• 别名: 2,3-dimethyl-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.036515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47026128
• LogD (pH = 7.4): 1.3744409
• Log P: 2.2191863
• 摩尔折射率: 102.421 cm^3
• 极化性: 38.55066 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5