N-({1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 527244
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(CNC(=O)C2(CC2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCCC(C1)CNC(=O)C1(C)CC1
• InChI: InChI=1S/C19H25FN4O/c1-19(6-7-19)18(25)21-10-13-3-2-8-24(11-13)12-17-22-15-5-4-14(20)9-16(15)23-17/h4-5,9,13H,2-3,6-8,10-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: NNBVFEVFSVMIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-({1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-1-methylcyclopropane-1-carboxamide
• 别名: N-({1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-3-yl}methyl)-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.080315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6742941
• LogD (pH = 7.4): 2.1048894
• Log P: 2.2847617
• 摩尔折射率: 94.4996 cm^3
• 极化性: 37.66721 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: 2.27
• LOG S: -3.65
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5