N-[(1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 457333
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C19H28N4O/c1-14(2)23-18-9-5-4-8-17(18)21-19(23)13-22-10-6-7-16(12-22)11-20-15(3)24/h4-5,8-9,14,16H,6-7,10-13H2,1-3H3,(H,20,24)
• InChIKey: JFNJONKLVXZUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-({1-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.01559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31271577
• LogD (pH = 7.4): 1.3703358
• Log P: 1.8033081
• 摩尔折射率: 96.4471 cm^3
• 极化性: 38.68779 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: 2.57
• LOG S: -3.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5