4-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 742259
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O/c20-19(21,22)16-4-6-17(7-5-16)24-18(27)26-10-2-9-25(11-12-26)14-15-3-1-8-23-13-15/h1,3-8,13H,2,9-12,14H2,(H,24,27)
• InChIKey: SFGAXIFZBJBKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.371615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.712584
• LogD (pH = 7.4): 2.3108418
• Log P: 2.6164913
• 摩尔折射率: 98.736 cm^3
• 极化性: 36.074257 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.53
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4