N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 694720
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(N2CCC(NC(=O)C3Cc4c(OCC3)cccc4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c23-15-18-5-3-10-24-21(18)26-11-7-19(8-12-26)25-22(27)17-9-13-28-20-6-2-1-4-16(20)14-17/h1-6,10,17,19H,7-9,11-14H2,(H,25,27)
• InChIKey: GEJCYHQZYUOQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.391204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5339575
• LogD (pH = 7.4): 2.5348742
• Log P: 2.534886
• 摩尔折射率: 107.8194 cm^3
• 极化性: 40.839264 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.28
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 3